| SpectraBase Compound ID | J6kFMiIELfD |
|---|---|
| InChI | InChI=1S/C17H12BrNO2/c1-21-17(20)14-10-16(11-5-4-6-12(18)9-11)19-15-8-3-2-7-13(14)15/h2-10H,1H3 |
| InChIKey | MKDNLSYAWLJIFR-UHFFFAOYSA-N |
| Mol Weight | 342.19 g/mol |
| Molecular Formula | C17H12BrNO2 |
| Exact Mass | 341.005142 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3bOH0KjovUb |
|---|---|
| Name | 4-Quinolinecarboxylic acid, 2-(3-bromophenyl)-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 341.005141628 u |
| Formula | C17H12BrNO2 |
| InChI | InChI=1S/C17H12BrNO2/c1-21-17(20)14-10-16(11-5-4-6-12(18)9-11)19-15-8-3-2-7-13(14)15/h2-10H,1H3 |
| InChIKey | MKDNLSYAWLJIFR-UHFFFAOYSA-N |
| Molecular Weight | 342.192 g/mol |
| SMILES | C1(=NC=2C(C(=C1)C(=O)OC)=CC=CC2)C1=CC(=CC=C1)Br |