| SpectraBase Compound ID | FB2HIWGn7r3 |
|---|---|
| InChI | InChI=1S/C18H25NO3/c1-13(2)12-22-18(21)15-7-9-19(10-8-15)17(20)16-6-4-5-14(3)11-16/h4-6,11,13,15H,7-10,12H2,1-3H3 |
| InChIKey | XNNAXSQISJLQTB-UHFFFAOYSA-N |
| Mol Weight | 303.4 g/mol |
| Molecular Formula | C18H25NO3 |
| Exact Mass | 303.183444 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FJWLwAshSOx |
|---|---|
| Name | Isonipecotic acid, N-(3-methylbenzoyl)-, isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 303.183443666 u |
| Formula | C18H25NO3 |
| InChI | InChI=1S/C18H25NO3/c1-13(2)12-22-18(21)15-7-9-19(10-8-15)17(20)16-6-4-5-14(3)11-16/h4-6,11,13,15H,7-10,12H2,1-3H3 |
| InChIKey | XNNAXSQISJLQTB-UHFFFAOYSA-N |
| SMILES | CC(C)COC(C1CCN(C(=O)C2=CC(=CC=C2)C)CC1)=O |