| SpectraBase Spectrum ID |
Bzb4Ce5rfdJ |
| Name |
Benzenecarbothioic acid, 4-nitro-, anhydrosulfide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
332.010307154 u |
| Formula |
C14H8N2O6S |
| InChI |
InChI=1S/C14H8N2O6S/c17-13(9-1-5-11(6-2-9)15(19)20)23-14(18)10-3-7-12(8-4-10)16(21)22/h1-8H |
| InChIKey |
JKRPOJHFOVGSCM-UHFFFAOYSA-N |
| Molecular Weight |
332.286 g/mol |
| SMILES |
C=1(N(=O)=O)C=CC(C(SC(C=2C=CC(N(=O)=O)=CC2)=O)=O)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.96508 |
