![Ethanethioic acid, S-[(4-bromophenyl)methyl] ester](/api/spectrum/dSjMsTasA6/structure.png?h=300&w=458 "Ethanethioic acid, S-[(4-bromophenyl)methyl] ester")
| SpectraBase Compound ID | 5BCf6Dktl5G |
|---|---|
| InChI | InChI=1S/C9H9BrOS/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3 |
| InChIKey | KRTXWFPVIBMGFF-UHFFFAOYSA-N |
| Mol Weight | 245.13 g/mol |
| Molecular Formula | C9H9BrOS |
| Exact Mass | 243.955749 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | dSjMsTasA6 |
|---|---|
| Name | Ethanethioic acid, S-[(4-bromophenyl)methyl] ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 243.955749083 u |
| Formula | C9H9BrOS |
| InChI | InChI=1S/C9H9BrOS/c1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3 |
| InChIKey | KRTXWFPVIBMGFF-UHFFFAOYSA-N |
| Molecular Weight | 245.134 g/mol |
| SMILES | C1=CC(=CC=C1CSC(C)=O)Br |