| SpectraBase Spectrum ID |
6r7WSIz1Esh |
| Name |
7-Chloro-3-methyl-5-phenyl-2-thioxo-1,2-dihydro-3H-1,3,4-benzotriazepine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
301.044046272 u |
| Formula |
C15H12ClN3S |
| InChI |
InChI=1S/C15H12ClN3S/c1-19-15(20)17-13-8-7-11(16)9-12(13)14(18-19)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,20) |
| InChIKey |
FZRHOQBFSTWDBL-UHFFFAOYSA-N |
| Molecular Weight |
301.795 g/mol |
| SMILES |
C1(=CC=C2C(=C1)C(=NN(C(N2)=S)C)C1=CC=CC=C1)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.848075 |
