| SpectraBase Compound ID | JO7WxUijFFd |
|---|---|
| InChI | InChI=1S/C21H31NO3/c1-3-4-5-6-7-16-25-21(24)19-12-14-22(15-13-19)20(23)18-10-8-17(2)9-11-18/h8-11,19H,3-7,12-16H2,1-2H3 |
| InChIKey | VMNDYEXVWFZSNM-UHFFFAOYSA-N |
| Mol Weight | 345.48 g/mol |
| Molecular Formula | C21H31NO3 |
| Exact Mass | 345.230394 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 236020abVEv |
|---|---|
| Name | Isonipecotic acid, N-(4-methylbenzoyl)-, heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 345.230393859 u |
| Formula | C21H31NO3 |
| InChI | InChI=1S/C21H31NO3/c1-3-4-5-6-7-16-25-21(24)19-12-14-22(15-13-19)20(23)18-10-8-17(2)9-11-18/h8-11,19H,3-7,12-16H2,1-2H3 |
| InChIKey | VMNDYEXVWFZSNM-UHFFFAOYSA-N |
| Molecular Weight | 345.483 g/mol |
| SMILES | CCCCCCCOC(C1CCN(C(=O)C2=CC=C(C=C2)C)CC1)=O |