| SpectraBase Spectrum ID |
EERzO6jaBBy |
| Name |
.beta.-Alanine, N-(3-bromobenzoyl)-, dodecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
439.172206956 u |
| Formula |
C22H34BrNO3 |
| InChI |
InChI=1S/C22H34BrNO3/c1-2-3-4-5-6-7-8-9-10-11-17-27-21(25)15-16-24-22(26)19-13-12-14-20(23)18-19/h12-14,18H,2-11,15-17H2,1H3,(H,24,26) |
| InChIKey |
QCPLRMLWHRZURK-UHFFFAOYSA-N |
| Molecular Weight |
440.422 g/mol |
| SMILES |
C1(=CC=CC(=C1)C(NCCC(OCCCCCCCCCCCC)=O)=O)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.836372 |
