| SpectraBase Compound ID | 9qtCSc4dzF |
|---|---|
| InChI | InChI=1S/C18H24ClNO3/c1-2-3-6-13-23-18(22)14-9-11-20(12-10-14)17(21)15-7-4-5-8-16(15)19/h4-5,7-8,14H,2-3,6,9-13H2,1H3 |
| InChIKey | DGBXATPAETYCJT-UHFFFAOYSA-N |
| Mol Weight | 337.85 g/mol |
| Molecular Formula | C18H24ClNO3 |
| Exact Mass | 337.144471 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JiDGo8Xt883 |
|---|---|
| Name | Isonipecotic acid, N-(2-chlorobenzoyl)-, pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 337.144471334 u |
| Formula | C18H24ClNO3 |
| InChI | InChI=1S/C18H24ClNO3/c1-2-3-6-13-23-18(22)14-9-11-20(12-10-14)17(21)15-7-4-5-8-16(15)19/h4-5,7-8,14H,2-3,6,9-13H2,1H3 |
| InChIKey | DGBXATPAETYCJT-UHFFFAOYSA-N |
| Molecular Weight | 337.847 g/mol |
| SMILES | CCCCCOC(C1CCN(C(C2=C(C=CC=C2)Cl)=O)CC1)=O |