| SpectraBase Spectrum ID |
EEfq4NiU3Lj |
| Name |
Pimelic acid, 4-bromo-2-methoxybenzyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
386.072886836 u |
| Formula |
C17H23BrO5 |
| InChI |
InChI=1S/C17H23BrO5/c1-3-22-16(19)7-5-4-6-8-17(20)23-12-13-9-10-14(18)11-15(13)21-2/h9-11H,3-8,12H2,1-2H3 |
| InChIKey |
UMIJAWFVASLJFO-UHFFFAOYSA-N |
| Molecular Weight |
387.270 g/mol |
| SMILES |
C(OCC=1C(OC)=CC(=CC1)Br)(=O)CCCCCC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.940767 |
