| SpectraBase Spectrum ID |
FUjZNwUHI1W |
| Name |
1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
251.025228944 u |
| Formula |
C11H9NO4S |
| InChI |
InChI=1S/C11H9NO4S/c1-15-10(13)7-3-8(11(14)16-2)5-9(4-7)12-6-17/h3-5H,1-2H3 |
| InChIKey |
SEFVBTNZOHDLLS-UHFFFAOYSA-N |
| Molecular Weight |
251.256 g/mol |
| SMILES |
C1=C(C=C(C=C1C(OC)=O)C(OC)=O)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.923934 |
