| SpectraBase Spectrum ID |
4QueR5uQzXN |
| Name |
D-Alanine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
349.130106125 u |
| Formula |
C16H19F4NO3 |
| InChI |
InChI=1S/C16H19F4NO3/c1-3-4-5-8-24-15(23)10(2)21-14(22)11-6-7-12(13(17)9-11)16(18,19)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,21,22) |
| InChIKey |
YCWCOBDSGWIVEX-UHFFFAOYSA-N |
| Molecular Weight |
349.326 g/mol |
| SMILES |
CC(NC(=O)C=1C=C(C(C(F)(F)F)=CC1)F)C(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.84932 |
