| SpectraBase Spectrum ID |
JRrSvXNDWE1 |
| Name |
iso-Pentyl N-benzoylthiocarbamate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
251.097999963 u |
| Formula |
C13H17NO2S |
| InChI |
InChI=1S/C13H17NO2S/c1-10(2)8-9-16-13(17)14-12(15)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,15,17) |
| InChIKey |
QHNMJAVVPKZHJH-UHFFFAOYSA-N |
| Molecular Weight |
251.344 g/mol |
| SMILES |
C(NC(=S)OCCC(C)C)(=O)C=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.956974 |
