| 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 |
