| SpectraBase Spectrum ID |
KshjUBXDuIP |
| Name |
3-Nitro-N-phenyl-benzenecarbothioamide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
258.046298742 u |
| Formula |
C13H10N2O2S |
| InChI |
InChI=1S/C13H10N2O2S/c16-15(17)12-8-4-5-10(9-12)13(18)14-11-6-2-1-3-7-11/h1-9H,(H,14,18) |
| InChIKey |
GRDWIMFKQOJJNQ-UHFFFAOYSA-N |
| Molecular Weight |
258.295 g/mol |
| SMILES |
C1(N(=O)=O)=CC(C(NC2=CC=CC=C2)=S)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.935117 |
