| SpectraBase Spectrum ID |
K7EU9ovVIm2 |
| Name |
4-Pentenoic acid, 3-methyl-2-(phenylsulfonyl)-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
268.076930165 u |
| Formula |
C13H16O4S |
| InChI |
InChI=1S/C13H16O4S/c1-4-10(2)12(13(14)17-3)18(15,16)11-8-6-5-7-9-11/h4-10,12H,1H2,2-3H3 |
| InChIKey |
NYFMMZXQRRPREV-UHFFFAOYSA-N |
| SMILES |
CC(C=C)C(C(=O)OC)S(C1=CC=CC=C1)(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.892899 |
