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2-Diethoxymethyl-4-phenylbenzo[b][1,4]thiazepine

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

2-Diethoxymethyl-4-phenylbenzo[b][1,4]thiazepine
SpectraBase Compound ID 8XaGjGNkUG
InChI InChI=1S/C20H21NO2S/c1-3-22-20(23-4-2)19-14-17(15-10-6-5-7-11-15)21-16-12-8-9-13-18(16)24-19/h5-14,20H,3-4H2,1-2H3
InChIKey KHZYJNIIUVSEPW-UHFFFAOYSA-N
Mol Weight 339.45 g/mol
Molecular Formula C20H21NO2S
Exact Mass 339.1293 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L7pA1d60Amh
Name 2-Diethoxymethyl-4-phenylbenzo[B][1,4]thiazepine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 339.129300092 u
Formula C20H21NO2S
InChI InChI=1S/C20H21NO2S/c1-3-22-20(23-4-2)19-14-17(15-10-6-5-7-11-15)21-16-12-8-9-13-18(16)24-19/h5-14,20H,3-4H2,1-2H3
InChIKey KHZYJNIIUVSEPW-UHFFFAOYSA-N
Molecular Weight 339.453 g/mol
SMILES C1(=NC=2C(SC(=C1)C(OCC)OCC)=CC=CC2)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.84511