| SpectraBase Compound ID | 2bXIX2JpGP7 |
|---|---|
| InChI | InChI=1S/C9H7NO2S/c1-12-9(11)8-10-6-4-2-3-5-7(6)13-8/h2-5H,1H3/i1D3 |
| InChIKey | NGYIWFTZUHRKSF-FIBGUPNXSA-N |
| Mol Weight | 196.24 g/mol |
| Molecular Formula | C9H42D3NO2S |
| Exact Mass | 196.03858 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HNzuZGc5Xuv |
|---|---|
| Name | 1,3-Benzothiazole-2-carboxylic acid trideuteriomethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 196.038579879 u |
| Formula | C9H4[2D]3NO2S |
| InChI | InChI=1S/C9H7NO2S/c1-12-9(11)8-10-6-4-2-3-5-7(6)13-8/h2-5H,1H3/i1D3 |
| InChIKey | NGYIWFTZUHRKSF-FIBGUPNXSA-N |
| Molecular Weight | 196.238 g/mol |
| SMILES | C1(=NC2=CC=CC=C2S1)C(=O)OC([2D])([2D])[2D] |