| SpectraBase Spectrum ID |
6ZwsaO9Ggea |
| Name |
3-Pentenoic acid, 2-(phenylthio)-, methyl ester, (E)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
222.071450863 u |
| Formula |
C12H14O2S |
| InChI |
InChI=1S/C12H14O2S/c1-3-7-11(12(13)14-2)15-10-8-5-4-6-9-10/h3-9,11H,1-2H3/b7-3+ |
| InChIKey |
HTIWAJLZULHCBM-XVNBXDOJSA-N |
| Molecular Weight |
222.302 g/mol |
| SMILES |
C(C(SC=1C=CC=CC1)\C=C\C)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.870039 |
