| SpectraBase Compound ID | 2eInGCMKker |
|---|---|
| InChI | InChI=1S/C16H20ClNO3/c1-2-11-21-16(20)12-7-9-18(10-8-12)15(19)13-5-3-4-6-14(13)17/h3-6,12H,2,7-11H2,1H3 |
| InChIKey | RNIZPTOOPLECFL-UHFFFAOYSA-N |
| Mol Weight | 309.79 g/mol |
| Molecular Formula | C16H20ClNO3 |
| Exact Mass | 309.113171 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EXoaqoiYN7T |
|---|---|
| Name | Isonipecotic acid, N-(2-chlorobenzoyl)-, propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 309.113171205 u |
| Formula | C16H20ClNO3 |
| InChI | InChI=1S/C16H20ClNO3/c1-2-11-21-16(20)12-7-9-18(10-8-12)15(19)13-5-3-4-6-14(13)17/h3-6,12H,2,7-11H2,1H3 |
| InChIKey | RNIZPTOOPLECFL-UHFFFAOYSA-N |
| Molecular Weight | 309.793 g/mol |
| SMILES | CCCOC(=O)C1CCN(C(C2=C(C=CC=C2)Cl)=O)CC1 |