| SpectraBase Compound ID | 3FiKeXLjSQ4 |
|---|---|
| InChI | InChI=1S/C22H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-27-22(26)20-14-17-24(18-15-20)21(25)13-16-23/h20H,2-19H2,1H3 |
| InChIKey | JUGKDPCQHIHHCP-UHFFFAOYSA-N |
| Mol Weight | 402.0 g/mol |
| Molecular Formula | C22H40ClNO3 |
| Exact Mass | 401.269672 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 38EaH3HCSm6 |
|---|---|
| Name | Isonipecotic acid, N-(3-chloropropionyl)-, tridecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 401.269671849 u |
| Formula | C22H40ClNO3 |
| InChI | InChI=1S/C22H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-27-22(26)20-14-17-24(18-15-20)21(25)13-16-23/h20H,2-19H2,1H3 |
| InChIKey | JUGKDPCQHIHHCP-UHFFFAOYSA-N |
| Molecular Weight | 402.019 g/mol |
| SMILES | CCCCCCCCCCCCCOC(C1CCN(C(CCCl)=O)CC1)=O |