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5-Toet N-(4-bromobenzyl)-A (-2H)

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

5-Toet N-(4-bromobenzyl)-A (-2H)
SpectraBase Compound ID CF0Ob5R4K78
InChI InChI=1S/C20H24BrNOS/c1-5-16-11-19(23-3)17(12-20(16)24-4)10-14(2)22-13-15-6-8-18(21)9-7-15/h6-9,11-14H,5,10H2,1-4H3/b22-13+
InChIKey XMLZOTMWVMOFGK-LPYMAVHISA-N
Mol Weight 406.38 g/mol
Molecular Formula C20H24BrNOS
Exact Mass 405.076199 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2etQABRRzMV
Name 5-Toet N-(4-bromobenzyl)-A (-2H)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 405.076198570 u
Formula C20H24BrNOS
InChI InChI=1S/C20H24BrNOS/c1-5-16-11-19(23-3)17(12-20(16)24-4)10-14(2)22-13-15-6-8-18(21)9-7-15/h6-9,11-14H,5,10H2,1-4H3/b22-13+
InChIKey XMLZOTMWVMOFGK-LPYMAVHISA-N
Molecular Weight 406.382 g/mol
SMILES C=1(C(=CC(=C(C1)SC)CC)OC)CC(\N=C\C=1C=CC(=CC1)Br)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.923684