| SpectraBase Spectrum ID |
3dX7mvc5Yb8 |
| Name |
3-Thioxopropanoic acid, 2-benzyl-3-methoxy-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
238.066365482 u |
| Formula |
C12H14O3S |
| InChI |
InChI=1S/C12H14O3S/c1-14-11(13)10(12(16)15-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3 |
| InChIKey |
IZCGOOKHBNMAOF-UHFFFAOYSA-N |
| Molecular Weight |
238.301 g/mol |
| SMILES |
C1=CC(CC(C(=S)OC)C(OC)=O)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.924872 |
