| SpectraBase Spectrum ID |
1v8NEn6GOQZ |
| Name |
3-Bromo-7-hydroxy-8-(mercaptoacetyl)-4-methylcoumarin, 8-(1-piperidinecarbodithioate) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
454.986063408 u |
| Formula |
C18H18BrNO4S2 |
| InChI |
InChI=1S/C18H18BrNO4S2/c1-10-11-5-6-12(21)14(16(11)24-17(23)15(10)19)13(22)9-26-18(25)20-7-3-2-4-8-20/h5-6,21H,2-4,7-9H2,1H3 |
| InChIKey |
UWQJWQCIPCPBPC-UHFFFAOYSA-N |
| Molecular Weight |
456.369 g/mol |
| SMILES |
OC=1C=CC=2C(=C(C(OC2C1C(=O)CSC(N1CCCCC1)=S)=O)Br)C |
| Spectrum/Structure Validation Score (Raman) |
0.82636 |
