| SpectraBase Compound ID | DhTeo4L3sC3 |
|---|---|
| InChI | InChI=1S/C19H26BrNO3/c1-2-3-4-5-13-24-19(23)15-9-11-21(12-10-15)18(22)16-7-6-8-17(20)14-16/h6-8,14-15H,2-5,9-13H2,1H3 |
| InChIKey | DKCXEGFMXQANSH-UHFFFAOYSA-N |
| Mol Weight | 396.33 g/mol |
| Molecular Formula | C19H26BrNO3 |
| Exact Mass | 395.109607 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1jWw8fAMScD |
|---|---|
| Name | Isonipecotic acid, N-(3-bromobenzoyl)-, hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 395.109606698 u |
| Formula | C19H26BrNO3 |
| InChI | InChI=1S/C19H26BrNO3/c1-2-3-4-5-13-24-19(23)15-9-11-21(12-10-15)18(22)16-7-6-8-17(20)14-16/h6-8,14-15H,2-5,9-13H2,1H3 |
| InChIKey | DKCXEGFMXQANSH-UHFFFAOYSA-N |
| Molecular Weight | 396.325 g/mol |
| SMILES | CCCCCCOC(C1CCN(C(=O)C2=CC=CC(=C2)Br)CC1)=O |