| SpectraBase Spectrum ID |
2wx8KxjTiXH |
| Name |
1-Nitro-4-(phenylmethyl)sulfinyl-benzene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
261.045964389 u |
| Formula |
C13H11NO3S |
| InChI |
InChI=1S/C13H11NO3S/c15-14(16)12-6-8-13(9-7-12)18(17)10-11-4-2-1-3-5-11/h1-9H,10H2 |
| InChIKey |
RAXYREIITHHFOR-UHFFFAOYSA-N |
| Molecular Weight |
261.295 g/mol |
| SMILES |
C=1(N(=O)=O)C=CC(S(CC2=CC=CC=C2)=O)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.926577 |
