| SpectraBase Spectrum ID |
LMBMAbqw8o9 |
| Name |
3-Bromo-7-hydroxy-8-(mercaptoacetyl)-4-methylcoumarin, 8-(4-morpholinecarbodithioate) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
456.965327962 u |
| Formula |
C17H16BrNO5S2 |
| InChI |
InChI=1S/C17H16BrNO5S2/c1-9-10-2-3-11(20)13(15(10)24-16(22)14(9)18)12(21)8-26-17(25)19-4-6-23-7-5-19/h2-3,20H,4-8H2,1H3 |
| InChIKey |
MAYRDCOIXCNJKD-UHFFFAOYSA-N |
| Molecular Weight |
458.341 g/mol |
| SMILES |
OC=1C=CC=2C(=C(C(OC2C1C(=O)CSC(N1CCOCC1)=S)=O)Br)C |
| Spectrum/Structure Validation Score (Raman) |
0.936935 |
