| SpectraBase Spectrum ID |
3dPBmZWfrYd |
| Name |
1-Methyl-2-phenyl-1H-1,5-benzodiazepine-4-thiol, acetate (ester) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
308.098334316 u |
| Formula |
C18H16N2OS |
| InChI |
InChI=1S/C18H16N2OS/c1-13(21)22-18-12-17(14-8-4-3-5-9-14)20(2)16-11-7-6-10-15(16)19-18/h3-12H,1-2H3 |
| InChIKey |
JLAGAJWJHKNRKD-UHFFFAOYSA-N |
| Molecular Weight |
308.399 g/mol |
| SMILES |
C1=CC=CC2=C1N=C(C=C(N2C)C=1C=CC=CC1)SC(=O)C |
| Spectrum/Structure Validation Score (Raman) |
0.861445 |
