| SpectraBase Compound ID | HZQCIRbH9aj |
|---|---|
| InChI | InChI=1S/C21H27F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-26-20(25)18-14-13-15-19(17-18)21(22,23)24/h13-15,17H,2-10,16H2,1H3 |
| InChIKey | SQKBUNFJYIWWGF-UHFFFAOYSA-N |
| Mol Weight | 368.44 g/mol |
| Molecular Formula | C21H27F3O2 |
| Exact Mass | 368.196315 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FhVnegMsIfK |
|---|---|
| Name | 3-Trifluoromethylbenzoic acid, tridec-2-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 368.196314596 u |
| Formula | C21H27F3O2 |
| InChI | InChI=1S/C21H27F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-26-20(25)18-14-13-15-19(17-18)21(22,23)24/h13-15,17H,2-10,16H2,1H3 |
| InChIKey | SQKBUNFJYIWWGF-UHFFFAOYSA-N |
| Molecular Weight | 368.440 g/mol |
| SMILES | C1(=CC=CC(=C1)C(=O)OCC#CCCCCCCCCCC)C(F)(F)F |