| SpectraBase Compound ID | IM9OMJo7sDe |
|---|---|
| InChI | InChI=1S/C18H25NO3/c1-13(2)12-22-18(21)16-8-10-19(11-9-16)17(20)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3 |
| InChIKey | NKIXMJZELMCXRO-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 | Cxl5giFMhyx |
|---|---|
| Name | Isonipecotic acid, N-(4-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)16-8-10-19(11-9-16)17(20)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3 |
| InChIKey | NKIXMJZELMCXRO-UHFFFAOYSA-N |
| SMILES | CC(C)COC(C1CCN(C(=O)C2=CC=C(C=C2)C)CC1)=O |