Spectral Similarity Search based on
74,435,185 Structures from PUBCHEM using
CSEARCH - Technology


Description of Request


Please cite this service as:

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

Automatic Resubmit:

Multiplicity omitted

  Request submitted via: 

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  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 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  2 
  60.00 
 ? 
 C or CH or CH2 or CH3  
  2.50 
  3 
  27.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  14.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  5 
  9.00 
 ? 
 C or 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: 
74,435,185
 Compounds containing:  N  
 67,903,871 
 Compounds containing:  O  
 67,577,895 
 Compounds containing:  P  
 930,048 
 Compounds containing:  S  
 23,841,191 
 Compounds containing:  F  
 13,496,062 
 Compounds containing:  Cl  
 13,294,181 
 Compounds containing:  Br  
 4,754,113 
 Compounds containing:  I  
 705,469 
 Compounds containing:  other 
 1,987,940 


 Available entries at each Screening-Step 
  Total number of entries: 
    74,435,185  
  Applying requested elemental composition: 
    2,773,229   entries remain  
  Applying requested number of signals: 
    170,467   entries remain  





Entries per line found out of 170,467 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 ? 
  3.00 
 30,069 
 Unspecific line  
  2 
  60.00 
 ? 
  2.50 
 33,144 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 66,806 
 Unspecific line  
  4 
  14.00 
 ? 
  3.00 
 40,103 
 Unspecific line  
  5 
  9.00 
 ? 
  3.00 
 21,657 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 157 
 Selected for detailled analysis 
  4 
 1,843 
 Selected for detailled analysis 
  3 
 11,161 
   
  2 
 39,071 
   
  1 
 71,997 
   

 

Best 18 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   0.87 - 0.87ppm  
    3x found   
   FKRCODPIKNYEAC   
 
      
   0.87 - 0.87ppm  
    1x found   
   BYLOWVUCDFUYIQ   
 
      
   0.87 - 0.87ppm  
    1x found   
   UPRLWNPAOPKPCE   
 
      
   0.87 - 0.87ppm  
    1x found   
   IRGLFRDZYNBBCO   
 
      
   0.87 - 0.87ppm  
    1x found   
   SQKCNILPACLIRC   
 
      
   0.87 - 0.87ppm  
    1x found   
   GOKITYWXYBHPKU   
 
      
   0.87 - 0.87ppm  
    1x found   
   LVCAAHDUTLIBML   
 
      
   0.87 - 0.87ppm  
    1x found   
   MUQMZQYQIIZBIT   
 
      
   0.87 - 0.87ppm  
    1x found   
   NWIUUTFORIXPJC   
 
      
   2.02 - 2.02ppm  
    1x found   
   SFAMKDPMPDEXGH   
 
      
   2.45 - 2.45ppm  
    1x found   
   MJRMRENRBUDEGM   
 
      
   4.17 - 4.17ppm  
    1x found   
   UFTRVHTYHBMWOF   
 
      
   5.25 - 5.25ppm  
    1x found   
   YMRCZGBILKTSCL   
 
      
   5.25 - 5.25ppm  
    1x found   
   OYGDMLWOJBKWLN   
 
      
   5.25 - 5.25ppm  
    4x found   
   OCWLYWIFNDCWRZ   
 
      
   5.38 - 5.38ppm  
    1x found   
   ODZSNSOKRZBPDY   
 
      
   6.77 - 6.88ppm  
    2x found   
   MDQZVJSUBKPTHG   
 
      
   8.49 - 8.49ppm  
    1x found   
   YHXLBJJLZTWBAZ   
 
      



2,000 Structure proposals found for your C-NMR Spectrum



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


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




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 102.055 		 Proposal #1 


 FKRCODPIKNYEAC-UHFFFAOYSA-N 

 PUBCHEM Compound:  7749 		  Availability of 
NMR-Data 
 in CSEARCH 




  0.87 

Details 		Structure from PUBCHEM  C5H8O2 

MWT = 100.055 		 Proposal #2 


 BYLOWVUCDFUYIQ-UHFFFAOYSA-N 

 PUBCHEM Compound:  45120489 		  




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 103.055 		 Proposal #3 


 FKRCODPIKNYEAC-HOSYLAQJSA-N 

 PUBCHEM Compound:  12229103 		  Availability of 
NMR-Data 
 in CSEARCH 




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 107.055 		 Proposal #4 


 FKRCODPIKNYEAC-WNWXXORZSA-N 

 PUBCHEM Compound:  89254459 		  Availability of 
NMR-Data 
 in CSEARCH 




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #5 


 UPRLWNPAOPKPCE-UHFFFAOYSA-N 

 PUBCHEM Compound:  5371171 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #6 


 IRGLFRDZYNBBCO-UHFFFAOYSA-N 

 PUBCHEM Compound:  57419189 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #7 


 SQKCNILPACLIRC-UHFFFAOYSA-N 

 PUBCHEM Compound:  12568583 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2+ 

MWT = 101.055 		 Proposal #8 


 GOKITYWXYBHPKU-UHFFFAOYSA-N 

 PUBCHEM Compound:  57582310 		  




  0.87 

Details 		Structure from PUBCHEM  C5H8O2 

MWT = 100.055 		 Proposal #9 


 LVCAAHDUTLIBML-UHFFFAOYSA-N 

 PUBCHEM Compound:  53630283 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2+ 

MWT = 101.055 		 Proposal #10 


 MUQMZQYQIIZBIT-UHFFFAOYSA-N 

 PUBCHEM Compound:  91194346 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2- 

MWT = 101.055 		 Proposal #11 


 NWIUUTFORIXPJC-UHFFFAOYSA-N 

 PUBCHEM Compound:  91508541 		  




  2.02 

Details 		Structure from PUBCHEM  C5H10O3 

MWT = 118.055 		 Proposal #12 


 SFAMKDPMPDEXGH-UHFFFAOYSA-N 

 PUBCHEM Compound:  545098 		  




  2.45 

Details 		Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #13 


 MJRMRENRBUDEGM-UHFFFAOYSA-N 

 PUBCHEM Compound:  2735228 		  




  4.17 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #14 


 UFTRVHTYHBMWOF-UHFFFAOYSA-N 

 PUBCHEM Compound:  14318253 		  




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #15 


 YMRCZGBILKTSCL-UHFFFAOYSA-N 

 PUBCHEM Compound:  59258212 		  




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #16 


 OYGDMLWOJBKWLN-UHFFFAOYSA-N 

 PUBCHEM Compound:  59990131 		  




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #17 


 OCWLYWIFNDCWRZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  13357 		  Availability of 
NMR-Data 
 in CSEARCH 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #18 


 OCWLYWIFNDCWRZ-YFKPBYRVSA-N 

 PUBCHEM Compound:  643001 		  Availability of 
NMR-Data 
 in CSEARCH 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #19 


 OCWLYWIFNDCWRZ-RXMQYKEDSA-N 

 PUBCHEM Compound:  644216 		  Availability of 
NMR-Data 
 in CSEARCH 




  5.25 

Details

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 119.066 		 Proposal #20 


 OCWLYWIFNDCWRZ-HPRDVNIFSA-N 

 PUBCHEM Compound:  60069722 		  Availability of 
NMR-Data 
 in CSEARCH 




  5.38 

Details

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #21 


 ODZSNSOKRZBPDY-UHFFFAOYSA-N 

 PUBCHEM Compound:  11228776 		  




  6.77 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #22 


 MDQZVJSUBKPTHG-YFKPBYRVSA-N 

 PUBCHEM Compound:  57939696 		  Availability of 
NMR-Data 
 in CSEARCH 




  6.88 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #23 


 MDQZVJSUBKPTHG-UHFFFAOYSA-N 

 PUBCHEM Compound:  27893 		  Availability of 
NMR-Data 
 in CSEARCH 




  8.49 

Details

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #24 


 YHXLBJJLZTWBAZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  12491392 		  




  13.89 

Different pattern		 Structure from PUBCHEM  C5H6O3 

MWT = 114.055 		 Proposal #25 


 VOVAKSXCTQYGIH-DMTCNVIQSA-N 

 PUBCHEM Compound:  89189889 		  




  13.89 

Different pattern		 Structure from PUBCHEM  C5H6O3 

MWT = 114.055 		 Proposal #26 


 VOVAKSXCTQYGIH-IUYQGCFVSA-N 

 PUBCHEM Compound:  55303491 		  




  13.93 

Different pattern		 Structure from PUBCHEM  C7H10O 

MWT = 110.077 		 Proposal #27 


 MFKQNKFYXTXLMB-UHFFFAOYSA-N 

 PUBCHEM Compound:  15084427 		  Availability of 
NMR-Data 
 in CSEARCH 




  14.56 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #28 


 CBSYYWQEKMTXTJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  12367599 		  




  14.81 

Different pattern		 Structure from PUBCHEM  C5H8O3 

MWT = 116.055 		 Proposal #29 


 JQEBZBUGQPSANC-UHFFFAOYSA-N 

 PUBCHEM Compound:  268572 		  




  14.81 

Different pattern		 Structure from PUBCHEM  C5H8O3 

MWT = 116.055 		 Proposal #30 


 JQEBZBUGQPSANC-ONEGZZNKSA-N 

 PUBCHEM Compound:  5381014 		  




  14.81 

Different pattern		 Structure from PUBCHEM  C5H7O3- 

MWT = 115.055 		 Proposal #31 


 JQEBZBUGQPSANC-UHFFFAOYSA-M 

 PUBCHEM Compound:  53442773 		  




  14.81 

Different pattern		 Structure from PUBCHEM  C5H7O3- 

MWT = 115.055 		 Proposal #32 


 JQEBZBUGQPSANC-ONEGZZNKSA-M 

 PUBCHEM Compound:  86648308 		  




  15.10 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #33 


 CASOXAYOCHCWQU-UHFFFAOYSA-N 

 PUBCHEM Compound:  22558530 		  




  16.48 

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #34 


 PSBUQOAVEMYGEF-UHFFFAOYSA-N 

 PUBCHEM Compound:  15570377 		  




  18.21 

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #35 


 QQXRKGCBOXGHLK-UHFFFAOYSA-N 

 PUBCHEM Compound:  85518914 		  




  19.00 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #36 


 LRKICXFRWQUFSZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  86167614 		  




  19.00 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #37 


 LRKICXFRWQUFSZ-SSDOTTSWSA-N 

 PUBCHEM Compound:  24767552 		  




  19.58 

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #38 


 AOJIRGQJECGWRU-UHFFFAOYSA-N 

 PUBCHEM Compound:  53653613 		  




  19.87 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #39 


 KNSUQQKLXTYXIY-UHFFFAOYSA-N 

 PUBCHEM Compound:  54004268 		  




  21.54 

Different pattern		 Structure from PUBCHEM  C7H12O 

MWT = 112.077 		 Proposal #40 


 UZKBINWCPUCLNB-UHFFFAOYSA-N 

 PUBCHEM Compound:  14940678 		  




  25.38 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #41 


 KFRVYYGHSPLXSZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  13527 		  




  25.38 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 119.077 		 Proposal #42 


 KFRVYYGHSPLXSZ-FIBGUPNXSA-N 

 PUBCHEM Compound:  10534657 		  




  25.38 

Different pattern		 Structure from PUBCHEM  C7H15O 

MWT = 115.077 		 Proposal #43 


 NFHQDZUNLMHWRI-UHFFFAOYSA-N 

 PUBCHEM Compound:  57481895 		  




  25.39  		Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #44 


 BEBFQDLORXWCFR-UHFFFAOYSA-N 

 PUBCHEM Compound:  12936855 		  Availability of 
NMR-Data 
 in CSEARCH 




  25.44 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #45 


 JBMOKWDQRGLVSY-UHFFFAOYSA-N 

 PUBCHEM Compound:  53682321 		  




  25.51 

Different pattern		 Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #46 


 MTIROVVXMQNOSL-UHFFFAOYSA-N 

 PUBCHEM Compound:  58104734 		  




  25.51 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #47 


 XGLHRCWEOMNVKS-ZCFIWIBFSA-N 

 PUBCHEM Compound:  54468195 		  




  25.51 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #48 


 XGLHRCWEOMNVKS-LURJTMIESA-N 

 PUBCHEM Compound:  59954514 		  




  25.51 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #49 


 XGLHRCWEOMNVKS-UHFFFAOYSA-N 

 PUBCHEM Compound:  522007 		  




  25.56 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #50 


 TYDALWAMLXJDBB-UHFFFAOYSA-N 

 PUBCHEM Compound:  20782632 		  




  25.56 

Different pattern		 Structure from PUBCHEM  C5H12O2 

MWT = 104.055 		 Proposal #51 


 JLBXCKSMESLGTJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  93269 		  Availability of 
NMR-Data 
 in CSEARCH 




  25.56 

Different pattern		 Structure from PUBCHEM  C5H10O2 

MWT = 102.055 		 Proposal #52 


 VOXZYDHLZQKQCB-UHFFFAOYSA-N 

 PUBCHEM Compound:  90787265 		  




  25.73 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #53 


 MADOEHZKQDEEDD-XRVVJQKQSA-N 

 PUBCHEM Compound:  11073387 		  




  25.83  		Structure from PUBCHEM  C5H14O2 

MWT = 106.055 		 Proposal #54 


 OMRDZQXXMYCHBU-UHFFFAOYSA-N 

 PUBCHEM Compound:  9793718 		  




  25.92 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #55 


 TYIFOPYCGBVBFC-UHFFFAOYSA-N 

 PUBCHEM Compound:  59557732 		  




  26.22 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #56 


 NRRLQGHHRCTIAS-ZETCQYMHSA-N 

 PUBCHEM Compound:  59708443 		  




  26.22 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #57 


 NRRLQGHHRCTIAS-UHFFFAOYSA-N 

 PUBCHEM Compound:  15706803 		  




  26.39  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #58 


 ZISUZIXPPXXNPC-WDSKDSINSA-N 

 PUBCHEM Compound:  11804685 		  Availability of 
NMR-Data 
 in CSEARCH 




  26.39  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #59 


 ZISUZIXPPXXNPC-PHDIDXHHSA-N 

 PUBCHEM Compound:  91567965 		  Availability of 
NMR-Data 
 in CSEARCH 




  26.45  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #60 


 ZISUZIXPPXXNPC-UHFFFAOYSA-N 

 PUBCHEM Compound:  12936856 		  Availability of 
NMR-Data 
 in CSEARCH 




  26.52  		Structure from PUBCHEM  C7H18O 

MWT = 118.077 		 Proposal #61 


 ZARMDFHSJSIZKQ-UHFFFAOYSA-N 

 PUBCHEM Compound:  54537300 		  




  26.56 

Different pattern		 Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #62 


 ZISUZIXPPXXNPC-NTSWFWBYSA-N 

 PUBCHEM Compound:  59911370 		  Availability of 
NMR-Data 
 in CSEARCH 




  26.75  		Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #63 


 MVQNTTWSJWGYBW-UHFFFAOYSA-N 

 PUBCHEM Compound:  91475126 		  




  26.78 

Different pattern		 Structure from PUBCHEM  C7H12O 

MWT = 112.077 		 Proposal #64 


 BGRNLZJZEUFWIV-UHFFFAOYSA-N 

 PUBCHEM Compound:  90127780 		  




  26.78 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #65 


 IPKMDCPNAOYUEB-UHFFFAOYSA-N 

 PUBCHEM Compound:  23329956 		  Availability of 
NMR-Data 
 in CSEARCH 




  26.84  		Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #66 


 AGOYXRWCLUIGIT-UHFFFAOYSA-N 

 PUBCHEM Compound:  91532137 		  




  26.92  		Structure from PUBCHEM  C5H10O 

MWT = 86.055 		 Proposal #67 


 BCJPEZMFAKOJPM-UHFFFAOYSA-N 

 PUBCHEM Compound:  520554 		  Availability of 
NMR-Data 
 in CSEARCH 




  26.94 

Different pattern		 Structure from PUBCHEM  C5H10O 

MWT = 86.055 		 Proposal #68 


 BCJPEZMFAKOJPM-RFZPGFLSSA-N 

 PUBCHEM Compound:  6427093 		  Availability of 
NMR-Data 
 in CSEARCH 




  26.94 

Different pattern		 Structure from PUBCHEM  C5H10O 

MWT = 86.055 		 Proposal #69 


 BCJPEZMFAKOJPM-WHFBIAKZSA-N 

 PUBCHEM Compound:  13357413 		  Availability of 
NMR-Data 
 in CSEARCH 




  26.99  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #70 


 FSYJSAIZYZZLQM-UHFFFAOYSA-N 

 PUBCHEM Compound:  53642689 		  




  27.34  		Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #71 


 SIFLEUDKOSRPAP-UHFFFAOYSA-N 

 PUBCHEM Compound:  14202705 		  




  27.38 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #72 


 YYJCIRVETUQAIB-ZETCQYMHSA-N 

 PUBCHEM Compound:  89694917 		  




  27.38 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #73 


 YYJCIRVETUQAIB-UHFFFAOYSA-N 

 PUBCHEM Compound:  10844367 		  




  27.39 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #74 


 YNPVNLWKVZZBTM-UHFFFAOYSA-N 

 PUBCHEM Compound:  98346 		  Availability of 
NMR-Data 
 in CSEARCH 




  27.39 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #75 


 YNPVNLWKVZZBTM-ZETCQYMHSA-N 

 PUBCHEM Compound:  13463446 		  Availability of 
NMR-Data 
 in CSEARCH 




  27.39 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #76 


 YNPVNLWKVZZBTM-SSDOTTSWSA-N 

 PUBCHEM Compound:  13463447 		  Availability of 
NMR-Data 
 in CSEARCH 




  27.66 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #77 


 CYVMBANVYOZFIG-LURJTMIESA-N 

 PUBCHEM Compound:  12648202 		  




  27.66 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #78 


 CYVMBANVYOZFIG-ZCFIWIBFSA-N 

 PUBCHEM Compound:  11804732 		  




  27.66 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #79 


 CYVMBANVYOZFIG-UHFFFAOYSA-N 

 PUBCHEM Compound:  12648201 		  




  27.72 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #80 


 ZNAFWUJVHGNGIF-NKWVEPMBSA-N 

 PUBCHEM Compound:  13429647 		  Availability of 
NMR-Data 
 in CSEARCH 




  27.72 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #81 


 ZNAFWUJVHGNGIF-RQJHMYQMSA-N 

 PUBCHEM Compound:  13429646 		  Availability of 
NMR-Data 
 in CSEARCH 




  27.79  		Structure from PUBCHEM  C7H18O 

MWT = 118.077 		 Proposal #82 


 FOXQTCHXXJKLNK-UHFFFAOYSA-N 

 PUBCHEM Compound:  21646453 		  




  27.94 

Different pattern		 Structure from PUBCHEM  C7H12O 

MWT = 112.077 		 Proposal #83 


 REZDAVHPQKKTGM-UHFFFAOYSA-N 

 PUBCHEM Compound:  87130811 		  




  28.10 

Different pattern		 Structure from PUBCHEM  C7H12O 

MWT = 112.077 		 Proposal #84 


 PTTGXCWXVYMEBV-UHFFFAOYSA-N 

 PUBCHEM Compound:  88554936 		  




  28.26 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #85 


 DVEFUHVVWJONKR-UHFFFAOYSA-N 

 PUBCHEM Compound:  641005 		  Availability of 
NMR-Data 
 in CSEARCH 




  28.44 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #86 


 IWTBVKIGCDZRPL-ZCFIWIBFSA-N 

 PUBCHEM Compound:  6999792 		  Availability of 
NMR-Data 
 in CSEARCH 




  28.44 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #87 


 IWTBVKIGCDZRPL-LURJTMIESA-N 

 PUBCHEM Compound:  641003 		  Availability of 
NMR-Data 
 in CSEARCH 




  28.44 

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #88 


 IWTBVKIGCDZRPL-UHFFFAOYSA-N 

 PUBCHEM Compound:  11508 		  Availability of 
NMR-Data 
 in CSEARCH 




  28.44 

Different pattern		 Structure from PUBCHEM  C6H13O 

MWT = 101.066 		 Proposal #89 


 FCACGIMTGMLTKJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  57432776 		  




  28.95 

Different pattern		 Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #90 


 OVFUAYYHQWUHCD-PRJDIBJQSA-N 

 PUBCHEM Compound:  86758958 		  Availability of 
NMR-Data 
 in CSEARCH 



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H10O2

MWT = 102.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H8O2

MWT = 100.06

PUBCHEM

Search Web for this structure:

BYLOWVUCDFUYIQ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H10O2

MWT = 103.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H10O2

MWT = 107.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

UPRLWNPAOPKPCE

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

IRGLFRDZYNBBCO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

SQKCNILPACLIRC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2+

MWT = 101.06

PUBCHEM

Search Web for this structure:

GOKITYWXYBHPKU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H8O2

MWT = 100.06

PUBCHEM

Search Web for this structure:

LVCAAHDUTLIBML

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2+

MWT = 101.06

PUBCHEM

Search Web for this structure:

MUQMZQYQIIZBIT

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2-

MWT = 101.06

PUBCHEM

Search Web for this structure:

NWIUUTFORIXPJC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 2.02 ppm

C5H10O3

MWT = 118.06

PUBCHEM

Search Web for this structure:

SFAMKDPMPDEXGH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 2.45 ppm

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

MJRMRENRBUDEGM

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 4.17 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

UFTRVHTYHBMWOF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

YMRCZGBILKTSCL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

OYGDMLWOJBKWLN

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H12O2

MWT = 116.07

PUBCHEM

Search Web for this structure:

OCWLYWIFNDCWRZ

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H12O2

MWT = 116.07

PUBCHEM

Search Web for this structure:

OCWLYWIFNDCWRZ

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H12O2

MWT = 116.07

PUBCHEM

Search Web for this structure:

OCWLYWIFNDCWRZ

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
(Different pattern)

C6H12O2

MWT = 119.07

PUBCHEM

Search Web for this structure:

OCWLYWIFNDCWRZ

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 5.38 ppm
(Different pattern)

C6H8O2

MWT = 112.07

PUBCHEM

Search Web for this structure:

ODZSNSOKRZBPDY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 6.77 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

MDQZVJSUBKPTHG

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #23

 Structure 
 Similarity Measure 
Structure

Deviation = 6.88 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

Search Web for this structure:

MDQZVJSUBKPTHG

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #24

 Structure 
 Similarity Measure 
Structure

Deviation = 8.49 ppm
(Different pattern)

C6H8O2

MWT = 112.07

PUBCHEM

Search Web for this structure:

YHXLBJJLZTWBAZ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Summary of the 1 most frequently occurring parent ring systems
within the 13 best-fitting entries




Occurence:

1 in 13		 Structure


Summary of the 3 most frequently occurring parent ring systems
within the 21 best-fitting entries




Occurence:

1 in 21		 Structure
Occurence:

1 in 21		 Structure
Occurence:

1 in 21		 Structure


Summary of Processing


 Checking existence of data and counting them: 
74,435,185 entries in 0.210 seconds 
 Applying restraints from elemental composition: 
  1.973 seconds, 2,773,229 entries remain
 Applying restraints from number of signals: 
  1.943 seconds, 170,467 entries remain
 Searching 1,444,403,916 chemical shift values line-per-line: 
  20.360 seconds 
 Best 2,000 entries selected for analysis: 
  2.619 seconds 
 Ranking of 2,000 entries by similarity: 
  0.464 seconds 
 Deviation of best match: 
  0.87 ppm 
 Creating table and linking 2,000 structures to 475,803 INCHIKEY-pages: 
  0.919 seconds 
 Detailled Analysis of 24 structures including graphical representation: 
  12.999 seconds 
 Analysis of 21 structures for common parent ring systems 
  0.003 seconds 
 Data transfered from disk: 
 421 MBytes out of 272,265 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 19:10

Have a nice day !