| SpectraBase Spectrum ID |
6oW4OXn5Z3F |
| Name |
Fumaric acid, 4-bromobenzyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
340.031022023 u |
| Formula |
C15H17BrO4 |
| InChI |
InChI=1S/C15H17BrO4/c1-11(2)9-19-14(17)7-8-15(18)20-10-12-3-5-13(16)6-4-12/h3-8,11H,9-10H2,1-2H3/b8-7+ |
| InChIKey |
LJLSMBQPNCKLKK-BQYQJAHWSA-N |
| Molecular Weight |
341.201 g/mol |
| SMILES |
C(\C=C\C(OCC1=CC=C(C=C1)Br)=O)(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.835269 |
