| SpectraBase Compound ID | 7ZxBadZYZmT |
|---|---|
| InChI | InChI=1S/C13H22ClNO3/c1-3-4-9-18-13(17)11-5-7-15(8-6-11)12(16)10(2)14/h10-11H,3-9H2,1-2H3 |
| InChIKey | FZTIJTGCMXJGNL-UHFFFAOYSA-N |
| Mol Weight | 275.78 g/mol |
| Molecular Formula | C13H22ClNO3 |
| Exact Mass | 275.128821 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8eE2SwRmY6Y |
|---|---|
| Name | Isonipecotic acid, N-(2-chloropropionyl)-, butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 275.128821269 u |
| Formula | C13H22ClNO3 |
| InChI | InChI=1S/C13H22ClNO3/c1-3-4-9-18-13(17)11-5-7-15(8-6-11)12(16)10(2)14/h10-11H,3-9H2,1-2H3 |
| InChIKey | FZTIJTGCMXJGNL-UHFFFAOYSA-N |
| Molecular Weight | 275.776 g/mol |
| SMILES | CCCCOC(C1CCN(C(=O)C(C)Cl)CC1)=O |