| SpectraBase Spectrum ID |
PUDLUNTs3l |
| Name |
o-{[3,4-(Methylenedioxy)-alpha-(nitromethyl)benzyl]thio}aniline |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.067428109 u |
| Formula |
C15H14N2O4S |
| InChI |
InChI=1S/C15H14N2O4S/c16-11-3-1-2-4-14(11)22-15(8-17(18)19)10-5-6-12-13(7-10)21-9-20-12/h1-7,15H,8-9,16H2 |
| InChIKey |
GOZMYDAYGPERLQ-UHFFFAOYSA-N |
| SMILES |
N(=O)(=O)CC(SC1=CC=CC=C1N)C=1C=C2C(=CC1)OCO2 |
| Spectrum/Structure Validation Score (Raman) |
0.893392 |
![o-{[3,4-(Methylenedioxy)-alpha-(nitromethyl)benzyl]thio}aniline](/api/spectrum/PUDLUNTs3l/structure.png?h=300&w=458 "o-{[3,4-(Methylenedioxy)-alpha-(nitromethyl)benzyl]thio}aniline")
