SpectraBase Spectrum ID |
6njPfVZxS97 |
Name |
2,3,5,6,7,8,9-Heptahydro-1-phenyl-5-(phenylimino)-1H-benzo[E][1,4]thiazepine |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
334.150369890 u |
Formula |
C21H22N2S |
InChI |
InChI=1S/C21H22N2S/c1-3-9-17(10-4-1)22-21-19-13-7-8-14-20(19)23(15-16-24-21)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2/b22-21+ |
InChIKey |
GWJZOVNQQZPXQD-QURGRASLSA-N |
Molecular Weight |
334.481 g/mol |
SMILES |
C1C2=C(\C(SCCN2C2=CC=CC=C2)=N/C2=CC=CC=C2)CCC1 |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.925105 |