| SpectraBase Compound ID | JQmNmhlr8C8 |
|---|---|
| InChI | InChI=1S/C21H29N3S/c1-4-7-10-13-24-15-19(18-11-8-9-12-20(18)24)21-22-17(16-25-21)14-23(5-2)6-3/h8-9,11-12,15-16H,4-7,10,13-14H2,1-3H3 |
| InChIKey | PCNLLVFKBKMRDB-UHFFFAOYSA-N |
| Mol Weight | 355.54 g/mol |
| Molecular Formula | C21H29N3S |
| Exact Mass | 355.208219 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8q8Z7DZtetL |
|---|---|
| Name | pti-1 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 355.208219120 u |
| Formula | C21H29N3S |
| InChI | InChI=1S/C21H29N3S/c1-4-7-10-13-24-15-19(18-11-8-9-12-20(18)24)21-22-17(16-25-21)14-23(5-2)6-3/h8-9,11-12,15-16H,4-7,10,13-14H2,1-3H3 |
| InChIKey | PCNLLVFKBKMRDB-UHFFFAOYSA-N |
| Molecular Weight | 355.544 g/mol |
| SMILES | C(CCCC)N1C=C(C2=NC(CN(CC)CC)=CS2)C2=C1C=CC=C2 |