| SpectraBase Spectrum ID |
I3PdbFO2kdR |
| Name |
4-(1,3-Benzodioxol-5-yl)-6-keto-2-thioxo-hexahydropyrimidine-5-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
275.036462333 u |
| Formula |
C12H9N3O3S |
| InChI |
InChI=1S/C12H9N3O3S/c13-4-7-10(14-12(19)15-11(7)16)6-1-2-8-9(3-6)18-5-17-8/h1-3,7,10H,5H2,(H2,14,15,16,19) |
| InChIKey |
UJNOMTMPZZGIPF-UHFFFAOYSA-N |
| SMILES |
C1(NC(NC(C1C#N)C=1C=C2OCOC2=CC1)=S)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.88246 |
