| SpectraBase Compound ID | J9cLUaTMglH |
|---|---|
| InChI | InChI=1S/C15H13BrO2S/c1-19-14-7-3-5-12(9-14)15(17)18-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3 |
| InChIKey | BCIQRQOVGVBAHB-UHFFFAOYSA-N |
| Mol Weight | 337.23 g/mol |
| Molecular Formula | C15H13BrO2S |
| Exact Mass | 335.981964 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FDTya5SwUBK |
|---|---|
| Name | 3-(Methylthio)benzoic acid, 3-bromobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 335.981963831 u |
| Formula | C15H13BrO2S |
| InChI | InChI=1S/C15H13BrO2S/c1-19-14-7-3-5-12(9-14)15(17)18-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3 |
| InChIKey | BCIQRQOVGVBAHB-UHFFFAOYSA-N |
| Molecular Weight | 337.231 g/mol |
| SMILES | C1=CC=C(C=C1C(=O)OCC=1C=C(C=CC1)Br)SC |