| SpectraBase Spectrum ID |
H2dpVifL5L4 |
| Name |
Thiocyanic acid, ester with 3-mercapto-3-phenylpropiophenone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
267.071785216 u |
| Formula |
C16H13NOS |
| InChI |
InChI=1S/C16H13NOS/c17-12-19-16(14-9-5-2-6-10-14)11-15(18)13-7-3-1-4-8-13/h1-10,16H,11H2 |
| InChIKey |
DCRKEFAQEDFBBR-UHFFFAOYSA-N |
| Molecular Weight |
267.346 g/mol |
| SMILES |
C=1C(=CC=CC1)C(CC(=O)C=1C=CC=CC1)SC#N |
| Spectrum/Structure Validation Score (Raman) |
0.992208 |
