| SpectraBase Compound ID | 5i0jAbuUXb9 |
|---|---|
| InChI | InChI=1S/C13H9F3O2/c1-2-3-6-9-18-12(17)10-7-4-5-8-11(10)13(14,15)16/h1,3-8H,9H2 |
| InChIKey | IAHXJLWJSXNAMP-UHFFFAOYSA-N |
| Mol Weight | 254.21 g/mol |
| Molecular Formula | C13H9F3O2 |
| Exact Mass | 254.055464 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7WPxMHy5A17 |
|---|---|
| Name | 2-Trifluoromethylbenzoic acid, pent-2-en-4-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 254.055464017 u |
| Formula | C13H9F3O2 |
| InChI | InChI=1S/C13H9F3O2/c1-2-3-6-9-18-12(17)10-7-4-5-8-11(10)13(14,15)16/h1,3-8H,9H2 |
| InChIKey | IAHXJLWJSXNAMP-UHFFFAOYSA-N |
| Molecular Weight | 254.208 g/mol |
| SMILES | C1=CC=CC(=C1C(OCC=CC#C)=O)C(F)(F)F |