| SpectraBase Spectrum ID |
wki1DyVuif |
| Name |
.beta.-Alanine, N-(2-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/c1-2-3-4-5-6-7-8-9-10-13-18-27-21(25)16-17-24-22(26)19-14-11-12-15-20(19)23/h11-12,14-15H,2-10,13,16-18H2,1H3,(H,24,26) |
| InChIKey |
NBKYWDHFSGYNII-UHFFFAOYSA-N |
| Molecular Weight |
440.422 g/mol |
| SMILES |
C1=CC=CC(=C1C(NCCC(OCCCCCCCCCCCC)=O)=O)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.807173 |
