| SpectraBase Spectrum ID |
6KqLtmTEMSx |
| Name |
(E)-2-Heptenethioic acid S-phenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
220.092186308 u |
| Formula |
C13H16OS |
| InChI |
InChI=1S/C13H16OS/c1-2-3-4-8-11-13(14)15-12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+ |
| InChIKey |
PFGQMSAONZCWCO-DHZHZOJOSA-N |
| Molecular Weight |
220.330 g/mol |
| SMILES |
C(SC1=CC=CC=C1)(\C=C\CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.924832 |
