| SpectraBase Compound ID | Be8rbdRBenO |
|---|---|
| InChI | InChI=1S/C12H13NO3S/c1-8(2)16-11(14)7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3 |
| InChIKey | QQHOARCCMHNAFS-UHFFFAOYSA-N |
| Mol Weight | 251.3 g/mol |
| Molecular Formula | C12H13NO3S |
| Exact Mass | 251.061614 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3sNiD0Dw4uJ |
|---|---|
| Name | Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 251.061614454 u |
| Formula | C12H13NO3S |
| InChI | InChI=1S/C12H13NO3S/c1-8(2)16-11(14)7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6,8H,7H2,1-2H3 |
| InChIKey | QQHOARCCMHNAFS-UHFFFAOYSA-N |
| Molecular Weight | 251.300 g/mol |
| SMILES | C(N1C2=CC=CC=C2SC1=O)C(OC(C)C)=O |