| SpectraBase Compound ID | 7yzSIDJqSC3 |
|---|---|
| InChI | InChI=1S/C15H11NO4S/c17-13(11-6-2-1-3-7-11)10-16-15(18)12-8-4-5-9-14(12)21(16,19)20/h1-9H,10H2 |
| InChIKey | QJWQWSQZQFNGQF-UHFFFAOYSA-N |
| Mol Weight | 301.32 g/mol |
| Molecular Formula | C15H11NO4S |
| Exact Mass | 301.040879 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GWM42AqC5Mc |
|---|---|
| Name | 2-Phenacyl-1,2-benzisothiazolin-3-one, 1,1-dioxide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 301.040879008 u |
| Formula | C15H11NO4S |
| InChI | InChI=1S/C15H11NO4S/c17-13(11-6-2-1-3-7-11)10-16-15(18)12-8-4-5-9-14(12)21(16,19)20/h1-9H,10H2 |
| InChIKey | QJWQWSQZQFNGQF-UHFFFAOYSA-N |
| Molecular Weight | 301.316 g/mol |
| SMILES | C1=CC=CC(=C1)C(CN1S(C=2C=CC=CC2C1=O)(=O)=O)=O |