| SpectraBase Compound ID | 98L4XDAHAPb |
|---|---|
| InChI | InChI=1S/C21H25F3N2OS/c1-3-7-25-10-13(12-28-2)8-16-15-5-4-6-17-19(15)14(9-18(16)25)11-26(17)20(27)21(22,23)24/h4-6,11,13,16,18H,3,7-10,12H2,1-2H3 |
| InChIKey | TUJJEALLGVZSAJ-UHFFFAOYSA-N |
| Mol Weight | 410.5 g/mol |
| Molecular Formula | C21H25F3N2OS |
| Exact Mass | 410.163969 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5r8k42BtGoD |
|---|---|
| Name | Pergolide tfa P1478 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 410.163969095 u |
| Formula | C21H25F3N2OS |
| InChI | InChI=1S/C21H25F3N2OS/c1-3-7-25-10-13(12-28-2)8-16-15-5-4-6-17-19(15)14(9-18(16)25)11-26(17)20(27)21(22,23)24/h4-6,11,13,16,18H,3,7-10,12H2,1-2H3 |
| InChIKey | TUJJEALLGVZSAJ-UHFFFAOYSA-N |
| Molecular Weight | 410.499 g/mol |
| SMILES | CCCN1C2CC3=CN(C(C(F)(F)F)=O)C=4C3=C(C2CC(CSC)C1)C=CC4 |