| SpectraBase Spectrum ID |
AtOWt5vOdnS |
| Name |
Methyl (E)-2-benzyl-3-(4-nitrophenyl)propanedithioate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
329.054421073 u |
| Formula |
C17H15NO2S2 |
| InChI |
InChI=1S/C17H15NO2S2/c1-22-17(21)15(11-13-5-3-2-4-6-13)12-14-7-9-16(10-8-14)18(19)20/h2-10,12H,11H2,1H3/b15-12+ |
| InChIKey |
TXOWYNDDYMXNJN-NTCAYCPXSA-N |
| Molecular Weight |
329.432 g/mol |
| SMILES |
C1(N(=O)=O)=CC=C(\C=C\(C(=S)SC)CC2=CC=CC=C2)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.935688 |
