| SpectraBase Compound ID | 9Fa0bbrXsS9 |
|---|---|
| InChI | InChI=1S/C15H18F3NO3/c1-2-3-9-22-13(20)7-8-19-14(21)11-5-4-6-12(10-11)15(16,17)18/h4-6,10H,2-3,7-9H2,1H3,(H,19,21) |
| InChIKey | RQWSSIQMHUEKSH-UHFFFAOYSA-N |
| Mol Weight | 317.31 g/mol |
| Molecular Formula | C15H18F3NO3 |
| Exact Mass | 317.123878 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2fT7ZdnLZvp |
|---|---|
| Name | .beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 317.123877930 u |
| Formula | C15H18F3NO3 |
| InChI | InChI=1S/C15H18F3NO3/c1-2-3-9-22-13(20)7-8-19-14(21)11-5-4-6-12(10-11)15(16,17)18/h4-6,10H,2-3,7-9H2,1H3,(H,19,21) |
| InChIKey | RQWSSIQMHUEKSH-UHFFFAOYSA-N |
| Molecular Weight | 317.308 g/mol |
| SMILES | C1=C(C=CC=C1C(NCCC(OCCCC)=O)=O)C(F)(F)F |