| SpectraBase Compound ID | 77qkWapPOfY |
|---|---|
| InChI | InChI=1S/C17H22ClNO3/c1-2-3-12-22-17(21)13-8-10-19(11-9-13)16(20)14-6-4-5-7-15(14)18/h4-7,13H,2-3,8-12H2,1H3 |
| InChIKey | ZBRGBDOMGDZPOG-UHFFFAOYSA-N |
| Mol Weight | 323.82 g/mol |
| Molecular Formula | C17H22ClNO3 |
| Exact Mass | 323.128821 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 8zTEP05mOck |
|---|---|
| Name | Isonipecotic acid, N-(2-chlorobenzoyl)-, butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 323.128821269 u |
| Formula | C17H22ClNO3 |
| InChI | InChI=1S/C17H22ClNO3/c1-2-3-12-22-17(21)13-8-10-19(11-9-13)16(20)14-6-4-5-7-15(14)18/h4-7,13H,2-3,8-12H2,1H3 |
| InChIKey | ZBRGBDOMGDZPOG-UHFFFAOYSA-N |
| Molecular Weight | 323.820 g/mol |
| SMILES | CCCCOC(C1CCN(C(C2=C(C=CC=C2)Cl)=O)CC1)=O |