Spectral Similarity Search

Top Query Constraints Referencies Overview Best Proposals Ringsystems Complete Result Details System

⬆

⬇

Spectral Similarity Search based on
20,000,000 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:
Requested by:	test@test123.abc.info
Requested on:	2021:05:19 at 19:07
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

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:	20,000,000
Compounds containing: N	19,179,234
Compounds containing: O	17,609,640
Compounds containing: P	14,598
Compounds containing: S	4,210,115
Compounds containing: F	3,311,410
Compounds containing: Cl	1,528,131
Compounds containing: Br	662,509
Compounds containing: I	50,080
Compounds containing: other	60,083

Available entries at each Screening-Step
Total number of entries:	20,000,000
Applying requested elemental composition:	510,515 entries remain
Applying requested number of signals:	16,134 entries remain

Entries per line found out of 16,134 compounds
Line number	Chemical Shift (ppm)	Multiplicity	Deviation (ppm)	Entries found	Evaluation result
1	174.00	S	3.00	1,511	Impurity ?
2	60.00	T	2.50	1,463	Unspecific line
3	27.00	?	3.00	5,086	Unspecific line
4	14.00	Q	3.00	2,296	Impurity ?
5	9.00	P	3.00	2,617	Unspecific line

Number of coincident lines versus number of entries
Number of coincident lines 5 Lines given	Number of entries	Further Processing
5	1	Selected for detailled analysis
4	44	Selected for detailled analysis
3	401	Selected for detailled analysis
2	2,440	Selected for detailled analysis
1	6,709

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

3.82 - 3.82ppm	1x found	QHOFHRHGMVSHCQ

3.85 - 3.85ppm	1x found	PHPVAGXZXAHNIJ

3.85 - 3.85ppm	1x found	ZLXIQGKKYBVHAW

3.94 - 3.94ppm	1x found	JGBLVVQAZJCZED

4.24 - 4.24ppm	1x found	YLBSGXAZACMXQK

4.28 - 4.28ppm	1x found	RRUPDGSLWBNUSW

4.46 - 4.46ppm	1x found	MLKQXIPGHOLEQI

4.60 - 4.60ppm	1x found	PNZSQYMQKDYYDJ

4.70 - 4.70ppm	1x found	DRDGAMGKENXWCN

4.72 - 4.72ppm	1x found	HQZWXOPRWOPVAU

4.78 - 4.78ppm	1x found	RPKFKSYMKPKZHO

4.90 - 4.90ppm	1x found	LOABURPYMMQUIT

5.10 - 5.10ppm	1x found	HDESMDVUQOYCMC

5.12 - 5.12ppm	1x found	QJQMTQIRFXBQEU

5.87 - 5.87ppm	1x found	YDMXGLHNPWXWND

5.92 - 5.92ppm	1x found	AFXAYZSYHSLFGG

5.94 - 5.94ppm	1x found	UBJMOXHHNZUDRL

6.26 - 6.26ppm	1x found	HBGRMNFFAOTRDL

6.45 - 6.45ppm	1x found	ODZSNSOKRZBPDY

6.70 - 6.70ppm	1x found	XDZLYFBRUGYBSU

2,886 found for your C-NMR Spectrum

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

Similarity (ppm)	Molecular Formula Molecular Weight	InChIkey
Proposal #1 3.82 Details	C₆H₈O MWT = 96.066	Proposal #1 Structure-ID: 16,814,871 QHOFHRHGMVSHCQ-UHFFFAOYAY
Proposal #2 3.85 Details	C₆H₈O MWT = 96.066	Proposal #2 Structure-ID: 16,816,700 PHPVAGXZXAHNIJ-UHFFFAOYAN
Proposal #3 3.85 Details	C₅H₈O₂ MWT = 100.055	Proposal #3 Structure-ID: 16,815,127 ZLXIQGKKYBVHAW-UHFFFAOYAZ
Proposal #4 3.94 Details	C₄H₆O₃ MWT = 102.044	Proposal #4 Structure-ID: 16,815,129 JGBLVVQAZJCZED-UHFFFAOYAA
Proposal #5 4.24 Details	C₅H₆O₂ MWT = 98.055	Proposal #5 Structure-ID: 16,816,702 YLBSGXAZACMXQK-UHFFFAOYAC
Proposal #6 4.28 Details Different pattern	C₆H₁₀O MWT = 98.066	Proposal #6 Structure-ID: 16,815,109 RRUPDGSLWBNUSW-UHFFFAOYAC
Proposal #7 4.46 Details	C₆H₈O MWT = 96.066	Proposal #7 Structure-ID: 16,816,150 MLKQXIPGHOLEQI-UHFFFAOYAA
Proposal #8 4.60 Details	C₇H₈O MWT = 108.077	Proposal #8 Structure-ID: 17,032,651 PNZSQYMQKDYYDJ-UHFFFAOYAP
Proposal #9 4.70 Details Different pattern	C₇H₁₀O MWT = 110.077	Proposal #9 Structure-ID: 17,033,224 DRDGAMGKENXWCN-UHFFFAOYAL
Proposal #10 4.72 Details Different pattern	C₆H₈O₂ MWT = 112.066	Proposal #10 Structure-ID: 17,033,230 HQZWXOPRWOPVAU-UHFFFAOYAG
Proposal #11 4.78 Details	C₇H₈O MWT = 108.077	Proposal #11 Structure-ID: 844,269 RPKFKSYMKPKZHO-UHFFFAOYAF
Proposal #12 4.90 Details	C₆H₈O MWT = 96.066	Proposal #12 Structure-ID: 674,786 LOABURPYMMQUIT-UHFFFAOYAS
Proposal #13 5.10 Details	C₇H₆O MWT = 106.077	Proposal #13 Structure-ID: 844,120 HDESMDVUQOYCMC-UHFFFAOYAH
Proposal #14 5.12 Details	C₅H₈O₂ MWT = 100.055	Proposal #14 Structure-ID: 17,071,647 QJQMTQIRFXBQEU-UHFFFAOYAP
Proposal #15 5.87 Details	C₆H₆O MWT = 94.066	Proposal #15 Structure-ID: 16,816,889 YDMXGLHNPWXWND-UHFFFAOYAS
Proposal #16 5.92 Details	C₆H₈O₂ MWT = 112.066	Proposal #16 Structure-ID: 16,988,908 AFXAYZSYHSLFGG-UHFFFAOYAR
Proposal #17 5.94 Details	C₆H₆O₂ MWT = 110.066	Proposal #17 Structure-ID: 864,071 UBJMOXHHNZUDRL-UHFFFAOYAV
Proposal #18 6.26 Details Different pattern	C₆H₈O MWT = 96.066	Proposal #18 Structure-ID: 16,816,696 HBGRMNFFAOTRDL-UHFFFAOYAJ
Proposal #19 6.45 Details Different pattern	C₆H₈O₂ MWT = 112.066	Proposal #19 Structure-ID: 18,263,141 ODZSNSOKRZBPDY-LJJLCWGRBL
Proposal #20 6.70 Details Different pattern	C₆H₁₀O MWT = 98.066	Proposal #20 Structure-ID: 17,071,643 XDZLYFBRUGYBSU-UHFFFAOYAJ
Proposal #21 6.73 Details	C₆H₆O₂ MWT = 110.066	Proposal #21 Structure-ID: 16,988,746 UMWSJQFYLPPQPB-UHFFFAOYAU
Proposal #22 6.89 Details Different pattern	C₆H₁₂O₂ MWT = 116.066	Proposal #22 Structure-ID: 702,071 DHCRDJAGJXWNRZ-UHFFFAOYAX
Proposal #23 7.00 Details Different pattern	C₆H₈O MWT = 96.066	Proposal #23 Structure-ID: 16,816,741 SXZKEFLVORMPAX-UHFFFAOYAR
Proposal #24 7.22 Details	C₇H₆O MWT = 106.077	Proposal #24 Structure-ID: 16,988,700 PZROSSMZNSBWOR-UHFFFAOYAU
Proposal #25 7.25 Details Different pattern	C₆H₈O MWT = 96.066	Proposal #25 Structure-ID: 16,816,686 RJYJUVCQXAQWHG-UHFFFAOYAV
Proposal #26 7.49 Details Different pattern	C₇H₄O MWT = 104.077	Proposal #26 Structure-ID: 845,578 XYCXRSMOQFNPFO-UHFFFAOYAW
Proposal #27 7.82 Details	C₇H₄O MWT = 104.077	Proposal #27 Structure-ID: 844,004 YXVQMKXJOHSUEX-UHFFFAOYAX
Proposal #28 8.16 Details	C₆H₆O₂ MWT = 110.066	Proposal #28 Structure-ID: 864,087 QYPIIJZABARONQ-UHFFFAOYAP
Proposal #29 8.28 Details Different pattern	C₆H₆O MWT = 94.066	Proposal #29 Structure-ID: 16,814,919 GJAGHYKQEPSPNN-UHFFFAOYAR
Proposal #30 8.34 Details Different pattern	C₅H₁₀O₃ MWT = 118.055	Proposal #30 Structure-ID: 863,479 CMMVOYHDZZWOKB-UHFFFAOYAX
Proposal #31 8.49 Details Different pattern	C₆H₁₂O₂ MWT = 116.066	Proposal #31 Structure-ID: 863,477 HRHKYDWQVMBLPA-UHFFFAOYAR
Proposal #32 8.74 Details Different pattern	C₇H₁₀O MWT = 110.077	Proposal #32 Structure-ID: 17,258,756 SIFWESXVNIVEJB-UHFFFAOYAY
Proposal #33 8.75 Details	C₅H₆O₂ MWT = 98.055	Proposal #33 Structure-ID: 674,960 WGAVRTDGCNTZGM-UHFFFAOYAU
Proposal #34 8.75 Details	C₆H₁₀O MWT = 98.066	Proposal #34 Structure-ID: 16,816,815 NEQPKAVUXMOCHO-UHFFFAOYAA
Proposal #35 8.90 Details	C₄H₈O₃ MWT = 104.044	Proposal #35 Structure-ID: 17,069,844 CIDICLGXRQBWBQ-UHFFFAOYAL
Proposal #36 9.10 Details	C₄H₄O₃ MWT = 101.044	Proposal #36 Structure-ID: 7,029,234 RINCXYDBBGOEEQ-MICDWDOJEO
Proposal #37 9.11 Details	C₄H₈O₃ MWT = 104.044	Proposal #37 Structure-ID: 17,069,817 CZUKTAOOHAZAPX-UHFFFAOYAJ
Proposal #38 9.12 Details Different pattern	C₇H₁₀O MWT = 110.077	Proposal #38 Structure-ID: 654,774 WQZCEYRBPLRVQT-UHFFFAOYAN
Proposal #39 9.17 Details	C₅H₈O₂ MWT = 100.055	Proposal #39 Structure-ID: 17,071,691 LYEDKJATIQMCTQ-UHFFFAOYAY
Proposal #40 9.31 Details	C₅H₈O₂ MWT = 100.055	Proposal #40 Structure-ID: 16,816,817 XLPULUZDFMTOLL-UHFFFAOYAZ
Proposal #41 9.40 Details Different pattern	C₄H₈O₃ MWT = 104.044	Proposal #41 Structure-ID: 17,069,837 LPMMUOPZFPDUGT-UHFFFAOYAF
Proposal #42 9.40 Details	C₆H₁₀O MWT = 98.066	Proposal #42 Structure-ID: 17,071,679 NTSMDFJAQBLTSB-UHFFFAOYAQ
Proposal #43 9.51 Details	C₆H₈O MWT = 96.066	Proposal #43 Structure-ID: 16,814,789 WPNREIWMCOZWLX-UHFFFAOYAR
Proposal #44 9.58 Details	C₆H₁₀O MWT = 98.066	Proposal #44 Structure-ID: 16,815,105 JXAXUPPGOOMCOO-UHFFFAOYAW
Proposal #45 9.63 Details	C₇H₁₀O MWT = 110.077	Proposal #45 Structure-ID: 16,988,452 IXMZEVVZABSMMG-UHFFFAOYAT
Proposal #46 9.65 Details	C₅H₈O₂ MWT = 100.055	Proposal #46 Structure-ID: 17,071,800 GTNDLTKJPFYUIS-UHFFFAOYAR
Proposal #47 9.66 Details Different pattern	C₇H₁₀O MWT = 110.077	Proposal #47 Structure-ID: 692,545 SUBRYTRHWOBQQI-UHFFFAOYAH
Proposal #48 9.71 Details Different pattern	C₆H₁₀O MWT = 98.066	Proposal #48 Structure-ID: 16,815,121 IPPBHXUICADJGT-UHFFFAOYAX
Proposal #49 9.76 Details	C₆H₈O MWT = 96.066	Proposal #49 Structure-ID: 16,814,633 ORTSZOHNPUCPJW-UHFFFAOYAX
Proposal #50 9.85 Details	C₆H₈O MWT = 96.066	Proposal #50 Structure-ID: 674,652 LFNUXUXAOVSIAA-UHFFFAOYAZ
Proposal #51 9.91 Details Different pattern	C₆H₈O MWT = 96.066	Proposal #51 Structure-ID: 16,814,771 QNDKYNSAESMQHX-UHFFFAOYAO
Proposal #52 10.01	C₅H₆O₃ MWT = 114.055	Proposal #52 Structure-ID: 17,033,248 BJPIUGZDTJYXGB-UHFFFAOYAK
Proposal #53 10.04	C₅H₆O₃ MWT = 114.055	Proposal #53 Structure-ID: 16,988,457 PZGAHQRWJBZOSA-UHFFFAOYAG

Detailled Analysis

Structure Proposal #1

Structure	Similarity Measure
	Deviation = 3.82 ppm Similarity = 100 % C₆H₈O MWT = 96.07 Search Web for this structure: QHOFHRHGMVSHCQ
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #2

Structure	Similarity Measure
	Deviation = 3.85 ppm Similarity = 100 % C₆H₈O MWT = 96.07 Search Web for this structure: PHPVAGXZXAHNIJ
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #3

Structure	Similarity Measure
	Deviation = 3.85 ppm Similarity = 83 % C₅H₈O₂ MWT = 100.06 Search Web for this structure: ZLXIQGKKYBVHAW
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #4

Structure	Similarity Measure
	Deviation = 3.94 ppm Similarity = 100 % C₄H₆O₃ MWT = 102.04 Search Web for this structure: JGBLVVQAZJCZED
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #5

Structure	Similarity Measure
	Deviation = 4.24 ppm Similarity = 100 % C₅H₆O₂ MWT = 98.06 Search Web for this structure: YLBSGXAZACMXQK
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #6

Structure	Similarity Measure
	Deviation = 4.28 ppm Similarity = 75 % (Different pattern) C₆H₁₀O MWT = 98.07 Search Web for this structure: RRUPDGSLWBNUSW
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #7

Structure	Similarity Measure
	Deviation = 4.46 ppm Similarity = 83 % C₆H₈O MWT = 96.07 Search Web for this structure: MLKQXIPGHOLEQI
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #8

Structure	Similarity Measure
	Deviation = 4.60 ppm Similarity = 83 % C₇H₈O MWT = 108.08 Search Web for this structure: PNZSQYMQKDYYDJ
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #9

Structure	Similarity Measure
	Deviation = 4.70 ppm Similarity = 63 % (Different pattern) C₇H₁₀O MWT = 110.08 Search Web for this structure: DRDGAMGKENXWCN
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #10

Structure	Similarity Measure
	Deviation = 4.72 ppm Similarity = 67 % (Different pattern) C₆H₈O₂ MWT = 112.07 Search Web for this structure: HQZWXOPRWOPVAU
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #11

Structure	Similarity Measure
	Deviation = 4.78 ppm Similarity = 75 % C₇H₈O MWT = 108.08 Search Web for this structure: RPKFKSYMKPKZHO
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #12

Structure	Similarity Measure
	Deviation = 4.90 ppm Similarity = 100 % C₆H₈O MWT = 96.07 Search Web for this structure: LOABURPYMMQUIT
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #13

Structure	Similarity Measure
	Deviation = 5.10 ppm Similarity = 100 % C₇H₆O MWT = 106.08 Search Web for this structure: HDESMDVUQOYCMC
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #14

Structure	Similarity Measure
	Deviation = 5.12 ppm Similarity = 100 % C₅H₈O₂ MWT = 100.06 Search Web for this structure: QJQMTQIRFXBQEU
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #15

Structure	Similarity Measure
	Deviation = 5.87 ppm Similarity = 100 % C₆H₆O MWT = 94.07 Search Web for this structure: YDMXGLHNPWXWND
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #16

Structure	Similarity Measure
	Deviation = 5.92 ppm Similarity = 100 % C₆H₈O₂ MWT = 112.07 Search Web for this structure: AFXAYZSYHSLFGG
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #17

Structure	Similarity Measure
	Deviation = 5.94 ppm Similarity = 83 % C₆H₆O₂ MWT = 110.07 Search Web for this structure: UBJMOXHHNZUDRL
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #18

Structure	Similarity Measure
	Deviation = 6.26 ppm Similarity = 75 % (Different pattern) C₆H₈O MWT = 96.07 Search Web for this structure: HBGRMNFFAOTRDL
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #19

Structure	Similarity Measure
	Deviation = 6.45 ppm Similarity = 50 % (Different pattern) C₆H₈O₂ MWT = 112.07 Search Web for this structure: ODZSNSOKRZBPDY
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #20

Structure	Similarity Measure
	Deviation = 6.70 ppm Similarity = 67 % (Different pattern) C₆H₁₀O MWT = 98.07 Search Web for this structure: XDZLYFBRUGYBSU
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #21

Structure	Similarity Measure
	Deviation = 6.73 ppm Similarity = 100 % C₆H₆O₂ MWT = 110.07 Search Web for this structure: UMWSJQFYLPPQPB
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #22

Structure	Similarity Measure
	Deviation = 6.89 ppm Similarity = 50 % (Different pattern) C₆H₁₂O₂ MWT = 116.07 Search Web for this structure: DHCRDJAGJXWNRZ
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #23

Structure	Similarity Measure
	Deviation = 7.00 ppm Similarity = 67 % (Different pattern) C₆H₈O MWT = 96.07 Search Web for this structure: SXZKEFLVORMPAX
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #24

Structure	Similarity Measure
	Deviation = 7.22 ppm Similarity = 100 % C₇H₆O MWT = 106.08 Search Web for this structure: PZROSSMZNSBWOR
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #25

Structure	Similarity Measure
	Deviation = 7.25 ppm Similarity = 67 % (Different pattern) C₆H₈O MWT = 96.07 Search Web for this structure: RJYJUVCQXAQWHG
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #26

Structure	Similarity Measure
	Deviation = 7.49 ppm Similarity = 50 % (Different pattern) C₇H₄O MWT = 104.08 Search Web for this structure: XYCXRSMOQFNPFO
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #27

Structure	Similarity Measure
	Deviation = 7.82 ppm Similarity = 100 % C₇H₄O MWT = 104.08 Search Web for this structure: YXVQMKXJOHSUEX
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #28

Structure	Similarity Measure
	Deviation = 8.16 ppm Similarity = 100 % C₆H₆O₂ MWT = 110.07 Search Web for this structure: QYPIIJZABARONQ
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #29

Structure	Similarity Measure
	Deviation = 8.28 ppm Similarity = 50 % (Different pattern) C₆H₆O MWT = 94.07 Search Web for this structure: GJAGHYKQEPSPNN
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #30

Structure	Similarity Measure
	Deviation = 8.34 ppm Similarity = 67 % (Different pattern) C₅H₁₀O₃ MWT = 118.06 Search Web for this structure: CMMVOYHDZZWOKB
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #31

Structure	Similarity Measure
	Deviation = 8.49 ppm Similarity = 63 % (Different pattern) C₆H₁₂O₂ MWT = 116.07 Search Web for this structure: HRHKYDWQVMBLPA
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #32

Structure	Similarity Measure
	Deviation = 8.74 ppm Similarity = 50 % (Different pattern) C₇H₁₀O MWT = 110.08 Search Web for this structure: SIFWESXVNIVEJB
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #33

Structure	Similarity Measure
	Deviation = 8.75 ppm Similarity = 100 % C₅H₆O₂ MWT = 98.06 Search Web for this structure: WGAVRTDGCNTZGM
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #34

Structure	Similarity Measure
	Deviation = 8.75 ppm Similarity = 75 % C₆H₁₀O MWT = 98.07 Search Web for this structure: NEQPKAVUXMOCHO
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #35

Structure	Similarity Measure
	Deviation = 8.90 ppm Similarity = 100 % C₄H₈O₃ MWT = 104.04 Search Web for this structure: CIDICLGXRQBWBQ
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #36

Structure	Similarity Measure
	Deviation = 9.10 ppm Similarity = 100 % C₄H₄O₃ MWT = 101.04 Search Web for this structure: RINCXYDBBGOEEQ
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #37

Structure	Similarity Measure
	Deviation = 9.11 ppm Similarity = 83 % C₄H₈O₃ MWT = 104.04 Search Web for this structure: CZUKTAOOHAZAPX
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #38

Structure	Similarity Measure
	Deviation = 9.12 ppm Similarity = 50 % (Different pattern) C₇H₁₀O MWT = 110.08 Search Web for this structure: WQZCEYRBPLRVQT
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #39

Structure	Similarity Measure
	Deviation = 9.17 ppm Similarity = 100 % C₅H₈O₂ MWT = 100.06 Search Web for this structure: LYEDKJATIQMCTQ
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #40

Structure	Similarity Measure
	Deviation = 9.31 ppm Similarity = 67 % C₅H₈O₂ MWT = 100.06 Search Web for this structure: XLPULUZDFMTOLL
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #41

Structure	Similarity Measure
	Deviation = 9.40 ppm Similarity = 67 % (Different pattern) C₄H₈O₃ MWT = 104.04 Search Web for this structure: LPMMUOPZFPDUGT
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #42

Structure	Similarity Measure
	Deviation = 9.40 ppm Similarity = 83 % C₆H₁₀O MWT = 98.07 Search Web for this structure: NTSMDFJAQBLTSB
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #43

Structure	Similarity Measure
	Deviation = 9.51 ppm Similarity = 88 % C₆H₈O MWT = 96.07 Search Web for this structure: WPNREIWMCOZWLX
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #44

Structure	Similarity Measure
	Deviation = 9.58 ppm Similarity = 88 % C₆H₁₀O MWT = 98.07 Search Web for this structure: JXAXUPPGOOMCOO
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #45

Structure	Similarity Measure
	Deviation = 9.63 ppm Similarity = 80 % C₇H₁₀O MWT = 110.08 Search Web for this structure: IXMZEVVZABSMMG
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #46

Structure	Similarity Measure
	Deviation = 9.65 ppm Similarity = 67 % C₅H₈O₂ MWT = 100.06 Search Web for this structure: GTNDLTKJPFYUIS
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #47

Structure	Similarity Measure
	Deviation = 9.66 ppm Similarity = 63 % (Different pattern) C₇H₁₀O MWT = 110.08 Search Web for this structure: SUBRYTRHWOBQQI
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #48

Structure	Similarity Measure
	Deviation = 9.71 ppm Similarity = 63 % (Different pattern) C₆H₁₀O MWT = 98.07 Search Web for this structure: IPPBHXUICADJGT
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #49

Structure	Similarity Measure
	Deviation = 9.76 ppm Similarity = 67 % C₆H₈O MWT = 96.07 Search Web for this structure: ORTSZOHNPUCPJW
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #50

Structure	Similarity Measure
	Deviation = 9.85 ppm Similarity = 100 % C₆H₈O MWT = 96.07 Search Web for this structure: LFNUXUXAOVSIAA
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Structure Proposal #51

Structure	Similarity Measure
	Deviation = 9.91 ppm Similarity = 67 % (Different pattern) C₆H₈O MWT = 96.07 Search Web for this structure: QNDKYNSAESMQHX
Predicted Chemical Shiftvalues	Matching Map

Back to Complete Result

Summary of the 10 most frequently occurring parent ring systems
within the 17 best-fitting entries

Occurence: 1 in 17
Occurence: 1 in 17
Occurence: 1 in 17
Occurence: 1 in 17
Occurence: 1 in 17
Occurence: 1 in 17
Occurence: 1 in 17
Occurence: 1 in 17
Occurence: 1 in 17
Occurence: 1 in 17

Summary of Processing

Checking existence of data and counting them:	20,000,000 entries in 0.342 seconds
Applying restraints from elemental composition:	5.449 seconds, 510,515 entries remain
Applying restraints from number of signals:	0.427 seconds, 16,134 entries remain
Searching 299,998,280 chemical shift values line-per-line:	3.043 seconds
Best 2,886 entries selected for analysis:	0.466 seconds
Ranking of 2,886 entries by similarity:	29.545 seconds
Deviation of best match:	3.82 ppm
Creating table and linking 2,886 structures to 475,803 INCHIKEY-pages:	0.582 seconds
Detailled Analysis of 51 structures including graphical representation:	7.054 seconds
Analysis of 17 structures for common parent ring systems:	0.008 seconds
Total CPU-usage:	47.647 seconds
Data transferred from disk:	1,225 MBytes out of 290,546 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 19:07 Page finished on 2021:05:19 at 19:09 Have a nice day !