| SpectraBase Spectrum ID |
CmpnsYQGICi |
| Name |
Diethylmalonic acid, 4-bromo-2-methoxyphenyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
372.057236771 u |
| Formula |
C16H21BrO5 |
| InChI |
InChI=1S/C16H21BrO5/c1-5-16(6-2,14(18)21-7-3)15(19)22-12-9-8-11(17)10-13(12)20-4/h8-10H,5-7H2,1-4H3 |
| InChIKey |
WJRNSZVOAVWJBH-UHFFFAOYSA-N |
| Molecular Weight |
373.243 g/mol |
| SMILES |
C(C(C(OCC)=O)(CC)CC)(OC1=CC=C(C=C1OC)Br)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.808955 |
