| SpectraBase Spectrum ID |
AgxX4O57FU5 |
| Name |
alpha-Cyano-5-nitro-delta^2^,^alpha-1,3-benzodithioleacetic acid, ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
307.992549090 u |
| Formula |
C12H8N2O4S2 |
| InChI |
InChI=1S/C12H8N2O4S2/c1-2-18-11(15)8(6-13)12-19-9-4-3-7(14(16)17)5-10(9)20-12/h3-5H,2H2,1H3 |
| InChIKey |
JBNDJLFFKVWZQK-UHFFFAOYSA-N |
| Molecular Weight |
308.326 g/mol |
| SMILES |
C1=C(C=CC2=C1SC(S2)=C(C(=O)OCC)C#N)N(=O)=O |
| Spectrum/Structure Validation Score (Raman) |
0.830959 |
