| SpectraBase Spectrum ID |
G7g948rdyRG |
| Name |
Benzoic acid, 2-[(carboxymethyl)thio]-5-nitro- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
256.999408117 u |
| Formula |
C9H7NO6S |
| InChI |
InChI=1S/C9H7NO6S/c11-8(12)4-17-7-2-1-5(10(15)16)3-6(7)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14) |
| InChIKey |
OHUNNGBOLPPURJ-UHFFFAOYSA-N |
| Molecular Weight |
257.216 g/mol |
| SMILES |
C(O)(=O)CSC1=CC=C(C=C1C(O)=O)[N+]([O-])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.987115 |
![Benzoic acid, 2-[(carboxymethyl)thio]-5-nitro-](/api/spectrum/G7g948rdyRG/structure.png?h=300&w=458 "Benzoic acid, 2-[(carboxymethyl)thio]-5-nitro-")
