| SpectraBase Spectrum ID |
G9X3eXck67W |
| Name |
Methyl 3-(2-bromo-6-methoxy-4-methylphenyl)-8-methoxy-1,4-naphthoquinone-2-carboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.020851261 u |
| Formula |
C21H17BrO6 |
| InChI |
InChI=1S/C21H17BrO6/c1-10-8-12(22)16(14(9-10)27-3)17-18(21(25)28-4)20(24)15-11(19(17)23)6-5-7-13(15)26-2/h5-9H,1-4H3 |
| InChIKey |
FIHYJNOIECGLQH-UHFFFAOYSA-N |
| Molecular Weight |
445.265 g/mol |
| SMILES |
C1(=C(C(=O)C2=C(C1=O)C(OC)=CC=C2)C=1C(=CC(=CC1OC)C)Br)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.928632 |
