| SpectraBase Compound ID | BR5LWHSMhfl |
|---|---|
| InChI | InChI=1S/C18H25NO4/c1-3-4-13-23-18(21)14-9-11-19(12-10-14)17(20)15-7-5-6-8-16(15)22-2/h5-8,14H,3-4,9-13H2,1-2H3 |
| InChIKey | VAPNRALXULTCLO-UHFFFAOYSA-N |
| Mol Weight | 319.4 g/mol |
| Molecular Formula | C18H25NO4 |
| Exact Mass | 319.178358 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DtVqFxuqzSv |
|---|---|
| Name | Isonipecotic acid, N-(2-methoxybenzoyl)-, butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 319.178358285 u |
| Formula | C18H25NO4 |
| InChI | InChI=1S/C18H25NO4/c1-3-4-13-23-18(21)14-9-11-19(12-10-14)17(20)15-7-5-6-8-16(15)22-2/h5-8,14H,3-4,9-13H2,1-2H3 |
| InChIKey | VAPNRALXULTCLO-UHFFFAOYSA-N |
| Molecular Weight | 319.401 g/mol |
| SMILES | COC1=C(C=CC=C1)C(N1CCC(C(OCCCC)=O)CC1)=O |