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3-(Cyanomethyl)-2-(benzylthio)-4-oxo-3,4-dihydroquinazoline

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

3-(Cyanomethyl)-2-(benzylthio)-4-oxo-3,4-dihydroquinazoline
SpectraBase Compound ID GAIPvJ5Xwld
InChI InChI=1S/C17H13N3OS/c18-10-11-20-16(21)14-8-4-5-9-15(14)19-17(20)22-12-13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKey BFEOEVIXKZVMCB-UHFFFAOYSA-N
Mol Weight 307.37 g/mol
Molecular Formula C17H13N3OS
Exact Mass 307.077933 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID mzECUGnbVh
Name 3-(Cyanomethyl)-2-(benzylthio)-4-oxo-3,4-dihydroquinazoline
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 307.077933224 u
Formula C17H13N3OS
InChI InChI=1S/C17H13N3OS/c18-10-11-20-16(21)14-8-4-5-9-15(14)19-17(20)22-12-13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKey BFEOEVIXKZVMCB-UHFFFAOYSA-N
Molecular Weight 307.371 g/mol
SMILES C=1(N(C(C=2C(N1)=CC=CC2)=O)CC#N)SCC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95732