| SpectraBase Spectrum ID |
6nzKslexJYF |
| Name |
D-Alanine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
335.114456060 u |
| Formula |
C15H17F4NO3 |
| InChI |
InChI=1S/C15H17F4NO3/c1-8(2)7-23-14(22)9(3)20-13(21)10-4-5-11(12(16)6-10)15(17,18)19/h4-6,8-9H,7H2,1-3H3,(H,20,21) |
| InChIKey |
MDTYWOPFMBKXLL-UHFFFAOYSA-N |
| Molecular Weight |
335.299 g/mol |
| SMILES |
CC(NC(=O)C=1C=C(C(C(F)(F)F)=CC1)F)C(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.881672 |
