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2,3,5,6,7,8,9-Heptahydro-1-phenyl-5-(phenylimino)-1H-benzo[E][1,4]thiazepine
SpectraBase Compound ID AsWfO6YWsuw
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
Mol Weight 334.48 g/mol
Molecular Formula C21H22N2S
Exact Mass 334.15037 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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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