| SpectraBase Spectrum ID |
4pwbwjxJOui |
| Name |
7-Chloro-3-methyl-2-methylthio-5-phenyl-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 |
315.059696337 u |
| Formula |
C16H14ClN3S |
| InChI |
InChI=1S/C16H14ClN3S/c1-20-16(21-2)18-14-9-8-12(17)10-13(14)15(19-20)11-6-4-3-5-7-11/h3-10H,1-2H3 |
| InChIKey |
DWWQYFYFCXEJII-UHFFFAOYSA-N |
| Molecular Weight |
315.822 g/mol |
| SMILES |
C1(=CC=C2C(=C1)C(=NN(C(=N2)SC)C)C1=CC=CC=C1)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.850211 |
