Spectral Similarity Search based on
144,833,798 Structures
downloadable from the INTERNET
using CSEARCH - Technology


Description of Request


Please cite this service as:

   W. Robien; http://c13nmr.at/similar/eval.php    


  Request submitted via: 

Logo

  Requested by: 
    test@test123.abc.info   

  Requested on: 
    2021:05:19 at 19:08   


This page will be kept for 30 days here

  Name of Project: 
    Test1   

  Comment: 
    Dereplication-engine   

  Name of Compound: 
    Propionic_acid,ethylester
    400MHz   



Summary of Supplied Data


Peaklist given - consists of 5 Lines




 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Hydrogens 

 Deviation (ppm) 
  1 
  174.00 
 S 
 C  
  3.00 
  2 
  60.00 
 T 
 CH2  
  2.50 
  3 
  27.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  14.00 
 Q 
 CH3  
  3.00 
  5 
  9.00 
 P 
 CH or CH2 or CH3  
  3.00 


Spectrum





 Additional Constraints given 

Any range more than 2*deviation (ppm) away from a query shiftvalue
remains without line(s) in reference compounds

 Minimum number of signals in reference compounds: 
3
 Maximum number of signals in reference compounds: 
7

Constraint from molecular weight already applied during search

 Lower limit for molecular weight: 
85.00
 Upper limit for molecular weight: 
120.00
 N  
 Element must be absent  
 O  
 Element must be present 
 P  
 Element must be absent  
 S  
 Element must be absent  
 F  
 Element must be absent  
 Cl  
 Element must be absent  
 Br  
 Element must be absent  
 I  
 Element must be absent  
 other 
 Element must be absent  


 Elemental Composition of Reference Structures 
 Total number of reference compounds: 
144,833,798
 Compounds containing:  N  
 137,193,882 
 Compounds containing:  O  
 132,274,161 
 Compounds containing:  P  
 824,792 
 Compounds containing:  S  
 38,732,013 
 Compounds containing:  F  
 26,618,673 
 Compounds containing:  Cl  
 15,032,432 
 Compounds containing:  Br  
 9,103,558 
 Compounds containing:  I  
 1,175,064 
 Compounds containing:  other 
 1,206,973 


 Available entries at each Screening-Step 
  Total number of entries: 
    144,833,798  
  Applying requested elemental composition: 
    3,593,931   entries remain  
  Applying requested number of signals: 
    104,807   entries remain  





Entries per line found out of 104,807 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 S 
  3.00 
 11,955 
 Impurity ?  
  2 
  60.00 
 T 
  2.50 
 10,576 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 39,616 
 Unspecific line  
  4 
  14.00 
 Q 
  3.00 
 19,908 
 Unspecific line  
  5 
  9.00 
 P 
  3.00 
 18,395 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 21 
 Selected for detailled analysis 
  4 
 404 
 Selected for detailled analysis 
  3 
 4,228 
 Selected for detailled analysis 
  2 
 20,139 
   
  1 
 45,767 
   

 

Best 20 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   2.73 - 2.73ppm  
    1x found   
   VUXQCEFKOQUTQO   
 
      
   2.96 - 2.96ppm  
    1x found   
   YQKXIRZLKBWITR   
 
      
   3.31 - 3.31ppm  
    1x found   
   GJYJNGCLZFAEMH   
 
      
   3.38 - 3.38ppm  
    1x found   
   ARYJKUMSSIOOOH   
 
      
   3.38 - 3.38ppm  
    1x found   
   BBMCTIGTTCKYKF   
 
      
   3.40 - 3.40ppm  
    2x found   
   AMQJEAYHLZJPGS   
 
      
   3.41 - 3.41ppm  
    1x found   
   JPVJIJBICKBKSH   
 
      
   3.44 - 3.44ppm  
    2x found   
   ZSIAUFGUXNUGDI   
 
      
   3.56 - 3.56ppm  
    1x found   
   OTVBAIYXRCXJKL   
 
      
   3.72 - 3.72ppm  
    1x found   
   ZNXRPIKPYJZPNI   
 
      
   3.72 - 3.72ppm  
    1x found   
   USTOPXSKJLOMKG   
 
      
   3.74 - 3.74ppm  
    1x found   
   XEKOWRVHYACXOJ   
 
      
   3.77 - 3.77ppm  
    1x found   
   OKQNTQARVDVCHK   
 
      
   4.04 - 4.04ppm  
    1x found   
   MKNBWAXUAMKIOZ   
 
      
   4.11 - 4.11ppm  
    1x found   
   PDHCCQJYEKLVRY   
 
      
   4.15 - 4.15ppm  
    2x found   
   QSLNWESTNWAWCD   
 
      
   4.26 - 4.26ppm  
    1x found   
   HFYYMLXNNBCFAY   
 
      
   4.32 - 4.32ppm  
    1x found   
   OBNCKNCVKJNDBV   
 
      
   4.35 - 4.35ppm  
    1x found   
   OARDGAWFHAUOJC   
 
      
   4.36 - 4.36ppm  
    1x found   
   RLVPCYMDLYVFHH   
 
      



4,653 Structure proposals found for your C-NMR Spectrum



198 Entries will be shown because of your selection of additional constraints


 Similarity 
(ppm)		  Structure Diagram   Molecular Formula 
Molecular Weight		  InChIkey   Experimental Data 
 in CSEARCH 

 Proposal #1 



  2.73 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #1 

Structure-ID: 143,973,553

 VUXQCEFKOQUTQO-UHFFFAOYAP 		  

 Proposal #2 



  2.96 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #2 

Structure-ID: 143,961,843

 YQKXIRZLKBWITR-UHFFFAOYAA 		  

 Proposal #3 



  3.31 

Details 		Structure diagram  C5H11O2 

MWT = 103.055 		 Proposal #3 

Structure-ID: 97,520,174

 GJYJNGCLZFAEMH-UHFFFAOYAS 		  

 Proposal #4 



  3.38 

Details

Different pattern		 Structure diagram  C7O 

MWT = 100.077 		 Proposal #4 

Structure-ID: 106,386,740

 ARYJKUMSSIOOOH-UHFFFAOYAA 		  

 Proposal #5 



  3.38 

Details

Different pattern		 Structure diagram  C7H16O 

MWT = 118.077 		 Proposal #5 

Structure-ID: 91,945,230

 BBMCTIGTTCKYKF-NRIOPPFLEB 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #6 



  3.40 

Details 		Structure diagram  C5H12O 

MWT = 89.055 		 Proposal #6 

Structure-ID: 63,686,477

 AMQJEAYHLZJPGS-UICOGKGYEB 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #7 



  3.40 

Details 		Structure diagram  C5H12O 

MWT = 90.055 		 Proposal #7 

Structure-ID: 92,976,292

 AMQJEAYHLZJPGS-CNRUNOGKEA 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #8 



  3.41 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #8 

Structure-ID: 106,480,336

 JPVJIJBICKBKSH-UHFFFAOYAB 		  

 Proposal #9 



  3.44 

Details

Different pattern		 Structure diagram  C6H14O 

MWT = 103.066 		 Proposal #9 

Structure-ID: 97,555,684

 ZSIAUFGUXNUGDI-CDYZYAPPEA 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #10 



  3.44 

Details

Different pattern		 Structure diagram  C6H14O 

MWT = 104.066 		 Proposal #10 

Structure-ID: 97,555,685

 ZSIAUFGUXNUGDI-XVUBXAANFC 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #11 



  3.56 

Details 		Structure diagram  C4H8.C2H6O 

MWT = 102.066 		 Proposal #11 

Structure-ID: 41,693,659

 OTVBAIYXRCXJKL-UHFFFAOYAP 		  

 Proposal #12 



  3.72 

Details 		Structure diagram  C7O2 

MWT = 116.077 		 Proposal #12 

Structure-ID: 143,974,183

 ZNXRPIKPYJZPNI-UHFFFAOYAZ 		  

 Proposal #13 



  3.72 

Details 		Structure diagram  C4O3 

MWT = 96.044 		 Proposal #13 

Structure-ID: 143,973,744

 USTOPXSKJLOMKG-UHFFFAOYAE 		  

 Proposal #14 



  3.74 

Details

Different pattern		 Structure diagram  C4H8O2 

MWT = 90.044 		 Proposal #14 

Structure-ID: 92,737,183

 XEKOWRVHYACXOJ-CBTSVUPCEF 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #15 



  3.77 

Details

Different pattern		 Structure diagram  C6H10O2 

MWT = 114.066 		 Proposal #15 

Structure-ID: 93,348,236

 OKQNTQARVDVCHK-HCWXCVPCBN 		  

 Proposal #16 



  4.04 

Details 		Structure diagram  2C2H6O.C2H6 

MWT = 116.066 		 Proposal #16 

Structure-ID: 41,377,361

 MKNBWAXUAMKIOZ-UHFFFAOYAP 		  

 Proposal #17 



  4.11 

Details 		Structure diagram  C4H7O3 

MWT = 103.044 		 Proposal #17 

Structure-ID: 98,518,941

 PDHCCQJYEKLVRY-UHFFFAOYAC 		  

 Proposal #18 



  4.15 

Details

Different pattern		 Structure diagram  C5H12O.C2H6 

MWT = 118.077 		 Proposal #18 

Structure-ID: 37,508,796

 QSLNWESTNWAWCD-UHFFFAOYAW 		  

 Proposal #19 



  4.15 

Details

Different pattern		 Structure diagram  C5H12O.C2H6 

MWT = 118.077 		 Proposal #19 

Structure-ID: 17,729,712

 QSLNWESTNWAWCD-JEDNCBNOBQ 		  

 Proposal #20 



  4.26 

Details 		Structure diagram  C6H4O2 

MWT = 108.066 		 Proposal #20 

Structure-ID: 74,403,615

 HFYYMLXNNBCFAY-UHFFFAOYAT 		  

 Proposal #21 



  4.32 

Details

Different pattern		 Structure diagram  C6H12O2 

MWT = 116.066 		 Proposal #21 

Structure-ID: 135,913,890

 OBNCKNCVKJNDBV-IKLDFBCSAI 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #22 



  4.35 

Details 		Structure diagram  C6O2 

MWT = 104.066 		 Proposal #22 

Structure-ID: 143,974,802

 OARDGAWFHAUOJC-UHFFFAOYAC 		  

 Proposal #23 



  4.36 

Details

Different pattern		 Structure diagram  C7O 

MWT = 100.077 		 Proposal #23 

Structure-ID: 144,037,500

 RLVPCYMDLYVFHH-UHFFFAOYAF 		  

 Proposal #24 



  4.42 

Details

Different pattern		 Structure diagram  C5H12O 

MWT = 90.055 		 Proposal #24 

Structure-ID: 18,350,514

 QPRQEDXDYOZYLA-HUFQHLJSFU 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #25 



  4.42 

Details

Different pattern		 Structure diagram  C5H12O 

MWT = 90.055 		 Proposal #25 

Structure-ID: 18,350,551

 QPRQEDXDYOZYLA-IEJGYHECFL 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #26 



  4.61 

Details 		Structure diagram  C5H10O3 

MWT = 118.055 		 Proposal #26 

Structure-ID: 38,644,338

 DIYGJYIIGSAVGQ-UHFFFAOYAE 		  

 Proposal #27 



  4.70 

Details 		Structure diagram  C5H9O3 

MWT = 117.055 		 Proposal #27 

Structure-ID: 90,719,746

 SFMRLHJNHWEFDX-SCSAIBSYBB 		  

 Proposal #28 



  4.70 

Details 		Structure diagram  C5H9O3 

MWT = 117.055 		 Proposal #28 

Structure-ID: 90,719,745

 SFMRLHJNHWEFDX-BYPYZUCNBM 		  

 Proposal #29 



  4.72 

Details

Different pattern		 Structure diagram  C7H14O.H2 

MWT = 116.077 		 Proposal #29 

Structure-ID: 103,071,913

 JWWYWVYXWJOYSH-UHFFFAOYAW 		  

 Proposal #30 



  4.75 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #30 

Structure-ID: 106,478,409

 APXBKUAJSWJTRL-UHFFFAOYAX 		  

 Proposal #31 



  4.94 

Details 		Structure diagram  C7H10O 

MWT = 110.077 		 Proposal #31 

Structure-ID: 120,038,460

 JVMWIFFWQQZRFC-UHFFFAOYAG 		  

 Proposal #32 



  5.20 

Details

Different pattern		 Structure diagram  C7O 

MWT = 100.077 		 Proposal #32 

Structure-ID: 143,974,237

 UUESVNYVWMCSAS-UHFFFAOYAO 		  

 Proposal #33 



  5.49 

Details

Different pattern		 Structure diagram  C8O 

MWT = 112.088 		 Proposal #33 

Structure-ID: 106,505,311

 IDWODMMAHQBYRU-UHFFFAOYAG 		  

 Proposal #34 



  5.60 

Details

Different pattern		 Structure diagram  C7H10O 

MWT = 110.077 		 Proposal #34 

Structure-ID: 78,257,477

 JYMZYTRPGHEQSC-UHFFFAOYAP 		  

 Proposal #35 



  5.66 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #35 

Structure-ID: 106,489,920

 CPOGEOGDMOTURU-UHFFFAOYAN 		  

 Proposal #36 



  5.85 

Details

Different pattern		 Structure diagram  C6H10O2 

MWT = 115.066 		 Proposal #36 

Structure-ID: 99,656,932

 GQUBDAOKWZLWDI-MICDWDOJER 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #37 



  6.27 

Details

Different pattern		 Structure diagram  C6H12O.H2O 

MWT = 118.066 		 Proposal #37 

Structure-ID: 21,946,332

 RSKFUFGFOZQDHF-UHFFFAOYAR 		  

 Proposal #38 



  6.35 

Details 		Structure diagram  C6H6O2 

MWT = 110.066 		 Proposal #38 

Structure-ID: 120,038,265

 ISLZYQGILDDIOB-UHFFFAOYAB 		  

 Proposal #39 



  6.64 

Details

Different pattern		 Structure diagram  C7H14O 

MWT = 114.077 		 Proposal #39 

Structure-ID: 99,855,090

 HWPQBLRHKPOPJG-COBSHVIPBX 		  

 Proposal #40 



  6.69 

Details

Different pattern		 Structure diagram  C6H10O2 

MWT = 114.066 		 Proposal #40 

Structure-ID: 93,001,017

 MDQZVJSUBKPTHG-IKLDFBCSAV 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #41 



  6.75 

Details

Different pattern		 Structure diagram  C7H10O 

MWT = 110.077 		 Proposal #41 

Structure-ID: 120,036,874

 LIKWSDHCOZEJBT-UHFFFAOYAM 		  

 Proposal #42 



  6.91 

Details

Different pattern		 Structure diagram  C6H8O 

MWT = 96.066 		 Proposal #42 

Structure-ID: 119,846,386

 XFXVNBAJTJGVQJ-UHFFFAOYAG 		  

 Proposal #43 



  7.38 

Details

Different pattern		 Structure diagram  C7H6O 

MWT = 106.077 		 Proposal #43 

Structure-ID: 119,916,392

 JVINKFDAUHAPDF-UHFFFAOYAC 		  

 Proposal #44 



  7.72 

Details

Different pattern		 Structure diagram  C7H15O 

MWT = 115.077 		 Proposal #44 

Structure-ID: 92,967,569

 ORSCOPLJPMQZHQ-UHFFFAOYAM 		  

 Proposal #45 



  7.90 

Details

Different pattern		 Structure diagram  C6H12O2 

MWT = 117.066 		 Proposal #45 

Structure-ID: 93,937,090

 IGIDLTISMCAULB-DYCDLGHIEQ 		  

 Proposal #46 



  8.04 

Details

Different pattern		 Structure diagram  C7H14O 

MWT = 114.077 		 Proposal #46 

Structure-ID: 95,578,868

 CRHZGBUSTWVQAQ-IKLDFBCSAT 		  

 Proposal #47 



  8.12 

Details

Different pattern		 Structure diagram  C6H13O 

MWT = 101.066 		 Proposal #47 

Structure-ID: 96,226,460

 PMTZOPAULJSVJK-UHFFFAOYAD 		  

 Proposal #48 



  8.21 

Details

Different pattern		 Structure diagram  C7H16.H2O 

MWT = 118.077 		 Proposal #48 

Structure-ID: 20,701,145

 GGYAZFDJULRYKQ-UHFFFAOYAJ 		  

 Proposal #49 



  8.39 

Details

Different pattern		 Structure diagram  C6H8O2 

MWT = 112.066 		 Proposal #49 

Structure-ID: 120,416,208

 VOOBIWANMYOOKZ-UHFFFAOYAV 		  

 Proposal #50 



  8.56 

Details

Different pattern		 Structure diagram  C6H12O2 

MWT = 116.066 		 Proposal #50 

Structure-ID: 71,728,946

 XCNGAPQCDVGISX-UHFFFAOYAF 		  

 Proposal #51 



  8.81 

Details

Different pattern		 Structure diagram  C5H8O3 

MWT = 117.055 		 Proposal #51 

Structure-ID: 97,582,760

 XXRCUYVCPSWGCC-LBPDFUHNEJ 		  Availability of 
NMR-Data 
 in CSEARCH 



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 2.73 ppm
Similarity = 79 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

VUXQCEFKOQUTQO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 2.96 ppm
Similarity = 71 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

YQKXIRZLKBWITR

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 3.31 ppm
Similarity = 88 %

C5H11O2

MWT = 103.06

  Search Web for this structure:  

GJYJNGCLZFAEMH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 3.38 ppm
Similarity = 71 %
(Different pattern)

C7O

MWT = 100.08

  Search Web for this structure:  

ARYJKUMSSIOOOH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 3.38 ppm
Similarity = 71 %
(Different pattern)

C7H16O

MWT = 118.08

  Search Web for this structure:  

BBMCTIGTTCKYKF

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 3.40 ppm
Similarity = 80 %

C5H12O

MWT = 89.06

  Search Web for this structure:  

AMQJEAYHLZJPGS

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 3.40 ppm
Similarity = 80 %

C5H12O

MWT = 90.06

  Search Web for this structure:  

AMQJEAYHLZJPGS

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 3.41 ppm
Similarity = 86 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

JPVJIJBICKBKSH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 3.44 ppm
Similarity = 67 %
(Different pattern)

C6H14O

MWT = 103.07

  Search Web for this structure:  

ZSIAUFGUXNUGDI

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 3.44 ppm
Similarity = 67 %
(Different pattern)

C6H14O

MWT = 104.07

  Search Web for this structure:  

ZSIAUFGUXNUGDI

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 3.56 ppm
Similarity = 92 %

C4H8.C2H6O

MWT = 102.07

  Search Web for this structure:  

OTVBAIYXRCXJKL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 3.72 ppm
Similarity = 64 %

C7O2

MWT = 116.08

  Search Web for this structure:  

ZNXRPIKPYJZPNI

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 3.72 ppm
Similarity = 100 %

C4O3

MWT = 96.04

  Search Web for this structure:  

USTOPXSKJLOMKG

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 3.74 ppm
Similarity = 75 %
(Different pattern)

C4H8O2

MWT = 90.04

  Search Web for this structure:  

XEKOWRVHYACXOJ

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 3.77 ppm
Similarity = 70 %
(Different pattern)

C6H10O2

MWT = 114.07

  Search Web for this structure:  

OKQNTQARVDVCHK

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 4.04 ppm
Similarity = 100 %

2C2H6O.C2H6

MWT = 116.07

  Search Web for this structure:  

MKNBWAXUAMKIOZ

 Predicted Chemical Shiftvalues 
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Matching Map
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Spectrum

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Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 4.11 ppm
Similarity = 100 %

C4H7O3

MWT = 103.04

  Search Web for this structure:  

PDHCCQJYEKLVRY

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Spectrum

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Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 4.15 ppm
Similarity = 71 %
(Different pattern)

C5H12O.C2H6

MWT = 118.08

  Search Web for this structure:  

QSLNWESTNWAWCD

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Spectrum

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Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 4.15 ppm
Similarity = 71 %
(Different pattern)

C5H12O.C2H6

MWT = 118.08

  Search Web for this structure:  

QSLNWESTNWAWCD

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Spectrum

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Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 4.26 ppm
Similarity = 100 %

C6H4O2

MWT = 108.07

  Search Web for this structure:  

HFYYMLXNNBCFAY

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Spectrum

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Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 4.32 ppm
Similarity = 67 %
(Different pattern)

C6H12O2

MWT = 116.07

  Search Web for this structure:  

OBNCKNCVKJNDBV

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Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 4.35 ppm
Similarity = 75 %

C6O2

MWT = 104.07

  Search Web for this structure:  

OARDGAWFHAUOJC

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Spectrum

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Structure Proposal #23

 Structure 
 Similarity Measure 
Structure

Deviation = 4.36 ppm
Similarity = 71 %
(Different pattern)

C7O

MWT = 100.08

  Search Web for this structure:  

RLVPCYMDLYVFHH

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Spectrum

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Structure Proposal #24

 Structure 
 Similarity Measure 
Structure

Deviation = 4.42 ppm
Similarity = 60 %
(Different pattern)

C5H12O

MWT = 90.06

  Search Web for this structure:  

QPRQEDXDYOZYLA

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Spectrum

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Structure Proposal #25

 Structure 
 Similarity Measure 
Structure

Deviation = 4.42 ppm
Similarity = 60 %
(Different pattern)

C5H12O

MWT = 90.06

  Search Web for this structure:  

QPRQEDXDYOZYLA

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Spectrum

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Structure Proposal #26

 Structure 
 Similarity Measure 
Structure

Deviation = 4.61 ppm
Similarity = 75 %

C5H10O3

MWT = 118.06

  Search Web for this structure:  

DIYGJYIIGSAVGQ

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Spectrum

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Structure Proposal #27

 Structure 
 Similarity Measure 
Structure

Deviation = 4.70 ppm
Similarity = 100 %

C5H9O3

MWT = 117.06

  Search Web for this structure:  

SFMRLHJNHWEFDX

 Predicted Chemical Shiftvalues 
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Spectrum

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Structure Proposal #28

 Structure 
 Similarity Measure 
Structure

Deviation = 4.70 ppm
Similarity = 100 %

C5H9O3

MWT = 117.06

  Search Web for this structure:  

SFMRLHJNHWEFDX

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Spectrum

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Structure Proposal #29

 Structure 
 Similarity Measure 
Structure

Deviation = 4.72 ppm
Similarity = 43 %
(Different pattern)

C7H14O.H2

MWT = 116.08

  Search Web for this structure:  

JWWYWVYXWJOYSH

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Spectrum

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Structure Proposal #30

 Structure 
 Similarity Measure 
Structure

Deviation = 4.75 ppm
Similarity = 50 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

APXBKUAJSWJTRL

 Predicted Chemical Shiftvalues 
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Spectrum

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Structure Proposal #31

 Structure 
 Similarity Measure 
Structure

Deviation = 4.94 ppm
Similarity = 100 %

C7H10O

MWT = 110.08

  Search Web for this structure:  

JVMWIFFWQQZRFC

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Spectrum

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Structure Proposal #32

 Structure 
 Similarity Measure 
Structure

Deviation = 5.20 ppm
Similarity = 57 %
(Different pattern)

C7O

MWT = 100.08

  Search Web for this structure:  

UUESVNYVWMCSAS

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Spectrum

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Structure Proposal #33

 Structure 
 Similarity Measure 
Structure

Deviation = 5.49 ppm
Similarity = 56 %
(Different pattern)

C8O

MWT = 112.09

  Search Web for this structure:  

IDWODMMAHQBYRU

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Spectrum

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Structure Proposal #34

 Structure 
 Similarity Measure 
Structure

Deviation = 5.60 ppm
Similarity = 75 %
(Different pattern)

C7H10O

MWT = 110.08

  Search Web for this structure:  

JYMZYTRPGHEQSC

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Spectrum

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Structure Proposal #35

 Structure 
 Similarity Measure 
Structure

Deviation = 5.66 ppm
Similarity = 71 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

CPOGEOGDMOTURU

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Spectrum

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Structure Proposal #36

 Structure 
 Similarity Measure 
Structure

Deviation = 5.85 ppm
Similarity = 83 %
(Different pattern)

C6H10O2

MWT = 115.07

  Search Web for this structure:  

GQUBDAOKWZLWDI

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Structure Proposal #37

 Structure 
 Similarity Measure 
Structure

Deviation = 6.27 ppm
Similarity = 42 %
(Different pattern)

C6H12O.H2O

MWT = 118.07

  Search Web for this structure:  

RSKFUFGFOZQDHF

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Spectrum

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Structure Proposal #38

 Structure 
 Similarity Measure 
Structure

Deviation = 6.35 ppm
Similarity = 100 %

C6H6O2

MWT = 110.07

  Search Web for this structure:  

ISLZYQGILDDIOB

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Spectrum

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Structure Proposal #39

 Structure 
 Similarity Measure 
Structure

Deviation = 6.64 ppm
Similarity = 36 %
(Different pattern)

C7H14O

MWT = 114.08

  Search Web for this structure:  

HWPQBLRHKPOPJG

 Predicted Chemical Shiftvalues 
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Spectrum

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Structure Proposal #40

 Structure 
 Similarity Measure 
Structure

Deviation = 6.69 ppm
Similarity = 40 %
(Different pattern)

C6H10O2

MWT = 114.07

  Search Web for this structure:  

MDQZVJSUBKPTHG

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Spectrum

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Structure Proposal #41

 Structure 
 Similarity Measure 
Structure

Deviation = 6.75 ppm
Similarity = 50 %
(Different pattern)

C7H10O

MWT = 110.08

  Search Web for this structure:  

LIKWSDHCOZEJBT

 Predicted Chemical Shiftvalues 
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Structure
Matching Map
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Spectrum

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Structure Proposal #42

 Structure 
 Similarity Measure 
Structure

Deviation = 6.91 ppm
Similarity = 80 %
(Different pattern)

C6H8O

MWT = 96.07

  Search Web for this structure:  

XFXVNBAJTJGVQJ

 Predicted Chemical Shiftvalues 
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Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #43

 Structure 
 Similarity Measure 
Structure

Deviation = 7.38 ppm
Similarity = 67 %
(Different pattern)

C7H6O

MWT = 106.08

  Search Web for this structure:  

JVINKFDAUHAPDF

 Predicted Chemical Shiftvalues 
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Structure
Matching Map
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Spectrum

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Structure Proposal #44

 Structure 
 Similarity Measure 
Structure

Deviation = 7.72 ppm
Similarity = 75 %
(Different pattern)

C7H15O

MWT = 115.08

  Search Web for this structure:  

ORSCOPLJPMQZHQ

 Predicted Chemical Shiftvalues 
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Structure
Matching Map
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Spectrum

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Structure Proposal #45

 Structure 
 Similarity Measure 
Structure

Deviation = 7.90 ppm
Similarity = 58 %
(Different pattern)

C6H12O2

MWT = 117.07

  Search Web for this structure:  

IGIDLTISMCAULB

 Predicted Chemical Shiftvalues 
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Structure
Matching Map
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Spectrum

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Structure Proposal #46

 Structure 
 Similarity Measure 
Structure

Deviation = 8.04 ppm
Similarity = 50 %
(Different pattern)

C7H14O

MWT = 114.08

  Search Web for this structure:  

CRHZGBUSTWVQAQ

 Predicted Chemical Shiftvalues 
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Structure
Matching Map
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Spectrum

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Structure Proposal #47

 Structure 
 Similarity Measure 
Structure

Deviation = 8.12 ppm
Similarity = 50 %
(Different pattern)

C6H13O

MWT = 101.07

  Search Web for this structure:  

PMTZOPAULJSVJK

 Predicted Chemical Shiftvalues 
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Matching Map
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Spectrum

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Structure Proposal #48

 Structure 
 Similarity Measure 
Structure

Deviation = 8.21 ppm
Similarity = 43 %
(Different pattern)

C7H16.H2O

MWT = 118.08

  Search Web for this structure:  

GGYAZFDJULRYKQ

 Predicted Chemical Shiftvalues 
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Structure
Matching Map
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Spectrum

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Structure Proposal #49

 Structure 
 Similarity Measure 
Structure

Deviation = 8.39 ppm
Similarity = 75 %
(Different pattern)

C6H8O2

MWT = 112.07

  Search Web for this structure:  

VOOBIWANMYOOKZ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #50

 Structure 
 Similarity Measure 
Structure

Deviation = 8.56 ppm
Similarity = 50 %
(Different pattern)

C6H12O2

MWT = 116.07

  Search Web for this structure:  

XCNGAPQCDVGISX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #51

 Structure 
 Similarity Measure 
Structure

Deviation = 8.81 ppm
Similarity = 60 %
(Different pattern)

C5H8O3

MWT = 117.06

  Search Web for this structure:  

XXRCUYVCPSWGCC

Availability

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Spectrum

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Summary of the 8 most frequently occurring parent ring systems
within the 36 best-fitting entries




Occurence:

2 in 36		 Structure
Occurence:

1 in 36		 Structure
Occurence:

1 in 36		 Structure
Occurence:

1 in 36		 Structure
Occurence:

1 in 36		 Structure
Occurence:

1 in 36		 Structure
Occurence:

1 in 36		 Structure
Occurence:

1 in 36		 Structure


Summary of Processing


 Checking existence of data and counting them: 
144,833,798 entries in 2.827 seconds 
  Applying restraints from elemental composition:  
  8.363 seconds, 3,593,931 entries remain  
  Applying restraints from number of signals:  
  3.710 seconds, 104,807 entries remain  
 Searching 2,390,716,602 chemical shift values line-per-line: 
  26.670 seconds 
 Best 4,653 entries selected for analysis: 
  3.204 seconds 
 Ranking of 4,653 entries by similarity: 
  212.643 seconds 
 Deviation of best match: 
  2.73 ppm 
 Creating table and linking 4,653 structures to 475,803 INCHIKEY-pages: 
  1.999 seconds 
  Detailled Analysis of 51 structures including graphical representation:  
  17.495 seconds 
 Analysis of 36 structures for common parent ring systems: 
  0.007 seconds 
 Total CPU-usage: 
  278.150 seconds 
 Data transferred from disk: 
 1,676 MBytes out of 2,186,577 MBytes
 Program version: 
 20200916_2-3D-zip/00
 Machine: 
 I9-9900K / 16x3.60GHz 


Page written by Wolfgang Robien using CSEARCH-Technology
Page written on 2021:05:19 at 19:08
Page finished on 2021:05:19 at 19:19

Have a nice day !