| SpectraBase Spectrum ID |
Habs4eWMWQj |
| Name |
4,5-Dimethyl-7-nitro-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine-2-thione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
251.072847843 u |
| Formula |
C11H13N3O2S |
| InChI |
InChI=1S/C11H13N3O2S/c1-7-5-11(17)12-9-4-3-8(14(15)16)6-10(9)13(7)2/h3-4,6-7H,5H2,1-2H3,(H,12,17) |
| InChIKey |
PCAKWKJEKQWFAW-UHFFFAOYSA-N |
| Molecular Weight |
251.304 g/mol |
| SMILES |
C1(NC=2C(N(C(C1)C)C)=CC(=CC2)N(=O)=O)=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.92053 |
