| SpectraBase Spectrum ID |
HcLV9lbJJpI |
| Name |
2,3,5,6,7,8,9-Heptahydro-1-phenyl-5-(p-bromophenylimino)-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 |
412.060882858 u |
| Formula |
C21H21BrN2S |
| InChI |
InChI=1S/C21H21BrN2S/c22-16-10-12-17(13-11-16)23-21-19-8-4-5-9-20(19)24(14-15-25-21)18-6-2-1-3-7-18/h1-3,6-7,10-13H,4-5,8-9,14-15H2/b23-21+ |
| InChIKey |
OVIVOHXMOUBUCG-XTQSDGFTSA-N |
| Molecular Weight |
413.377 g/mol |
| SMILES |
C1CC2=C(CC1)N(CCS\C2=N/C1=CC=C(C=C1)Br)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.83244 |
![2,3,5,6,7,8,9-Heptahydro-1-phenyl-5-(p-bromophenylimino)-1H-benzo[E][1,4]thiazepine](/api/spectrum/HcLV9lbJJpI/structure.png?h=300&w=458 "2,3,5,6,7,8,9-Heptahydro-1-phenyl-5-(p-bromophenylimino)-1H-benzo[E][1,4]thiazepine")
