| SpectraBase Compound ID | AajZj3xZo5j |
|---|---|
| InChI | InChI=1S/C23H23F5N2O3/c1-3-13-12-30-9-7-14(13)10-19(30)20(33-21(31)22(24,25)23(26,27)28)16-6-8-29-18-5-4-15(32-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3 |
| InChIKey | NKLMWPXSEVOQRS-UHFFFAOYSA-N |
| Mol Weight | 470.44 g/mol |
| Molecular Formula | C23H23F5N2O3 |
| Exact Mass | 470.162883 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EHICxjMtCNo |
|---|---|
| Name | Quinine pentafluoropropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 470.162883421 u |
| Formula | C23H23F5N2O3 |
| InChI | InChI=1S/C23H23F5N2O3/c1-3-13-12-30-9-7-14(13)10-19(30)20(33-21(31)22(24,25)23(26,27)28)16-6-8-29-18-5-4-15(32-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3 |
| InChIKey | NKLMWPXSEVOQRS-UHFFFAOYSA-N |
| Molecular Weight | 470.440 g/mol |
| SMILES | C1=NC2=C(C(=C1)C(C1N3CC(C(C1)CC3)C=C)OC(C(C(F)(F)F)(F)F)=O)C=C(C=C2)OC |