| SpectraBase Spectrum ID |
K53twAWlFrZ |
| Name |
o-Ethyl (2E)-3-phenylpent-2-enethioate |
| 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/c1-3-11(10-13(15)14-4-2)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3/b11-10+ |
| InChIKey |
MLQUBXJXSTXRKE-ZHACJKMWSA-N |
| Molecular Weight |
220.330 g/mol |
| SMILES |
C1(=CC=CC=C1)\C(=C\C(OCC)=S)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.919935 |
