| SpectraBase Compound ID | 2quiWSz2X7z |
|---|---|
| InChI | InChI=1S/C15H10BrNO2S/c1-19-15(18)11-8-13(14-3-2-6-20-14)17-12-5-4-9(16)7-10(11)12/h2-8H,1H3 |
| InChIKey | FWDKPDZTMJUKOB-UHFFFAOYSA-N |
| Mol Weight | 348.21 g/mol |
| Molecular Formula | C15H10BrNO2S |
| Exact Mass | 346.961563 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DdQj1rtDekX |
|---|---|
| Name | Cinchoninic acid, 6-bromo-2-(2-thienyl)-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.961562738 u |
| Formula | C15H10BrNO2S |
| InChI | InChI=1S/C15H10BrNO2S/c1-19-15(18)11-8-13(14-3-2-6-20-14)17-12-5-4-9(16)7-10(11)12/h2-8H,1H3 |
| InChIKey | FWDKPDZTMJUKOB-UHFFFAOYSA-N |
| Molecular Weight | 348.214 g/mol |
| SMILES | C1(=CC(=NC=2C1=CC(=CC2)Br)C1=CC=CS1)C(=O)OC |