| SpectraBase Spectrum ID |
IKeEL3rjFKh |
| Name |
Thiocyanic acid, 3,5-dibromo-2-hydroxyphenacyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.840775577 u |
| Formula |
C9H5Br2NO2S |
| InChI |
InChI=1S/C9H5Br2NO2S/c10-5-1-6(8(13)3-15-4-12)9(14)7(11)2-5/h1-2,14H,3H2 |
| InChIKey |
OQZTWTFXBWBAFK-UHFFFAOYSA-N |
| Molecular Weight |
351.012 g/mol |
| SMILES |
OC1=C(C=C(C=C1C(=O)CSC#N)Br)Br |
| Spectrum/Structure Validation Score (Raman) |
0.965308 |
