| SpectraBase Compound ID | JUiIU2WBN0M |
|---|---|
| InChI | InChI=1S/C26H22F11NO3/c27-19-8-6-16(7-9-19)20(39)5-2-12-38-13-10-22(11-14-38,17-3-1-4-18(15-17)24(30,31)32)41-21(40)23(28,29)25(33,34)26(35,36)37/h1,3-4,6-9,15H,2,5,10-14H2 |
| InChIKey | IHZFYXXJEWTYFN-UHFFFAOYSA-N |
| Mol Weight | 605.45 g/mol |
| Molecular Formula | C26H22F11NO3 |
| Exact Mass | 605.142403 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DOgS9PcsXES |
|---|---|
| Name | Trifluperidol heptafluorobutyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 605.142403362 u |
| Formula | C26H22F11NO3 |
| InChI | InChI=1S/C26H22F11NO3/c27-19-8-6-16(7-9-19)20(39)5-2-12-38-13-10-22(11-14-38,17-3-1-4-18(15-17)24(30,31)32)41-21(40)23(28,29)25(33,34)26(35,36)37/h1,3-4,6-9,15H,2,5,10-14H2 |
| InChIKey | IHZFYXXJEWTYFN-UHFFFAOYSA-N |
| Molecular Weight | 605.448 g/mol |
| SMILES | C1=C(C=CC(=C1)F)C(=O)CCCN1CCC(CC1)(C1=CC(=CC=C1)C(F)(F)F)OC(C(F)(C(F)(C(F)(F)F)F)F)=O |