SpectraBase Spectrum ID |
9e6mzagUHIN |
Name |
Dithio-3-methyl-2-(3-phenyl-2-thioureido)-1-cyclopenten-1-carboxylic acid |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
308.047562045 u |
Formula |
C14H16N2S3 |
InChI |
InChI=1S/C14H16N2S3/c1-9-7-8-11(13(17)18)12(9)16-14(19)15-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,17,18)(H2,15,16,19) |
InChIKey |
OCWRRGCCQOFYJR-UHFFFAOYSA-N |
Molecular Weight |
308.476 g/mol |
SMILES |
N(C1=CC=CC=C1)C(NC=1C(CCC1C(S)=S)C)=S |
Spectrum/Structure Validation Score (Raman) |
0.961588 |