| SpectraBase Compound ID | LtMFRBgIWNJ |
|---|---|
| InChI | InChI=1S/C13H11NO4S/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H3 |
| InChIKey | VBGFXPUHVNMJAD-UHFFFAOYSA-N |
| Mol Weight | 277.29 g/mol |
| Molecular Formula | C13H11NO4S |
| Exact Mass | 277.040879 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | PqZVBLJBEn |
|---|---|
| Name | 4,5-Isothiazoledicarboxylic acid, 3-phenyl-, dimethyl ester; dimethyl 3-phenylisothiazole-4,5-dicarboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 277.040879008 u |
| Formula | C13H11NO4S |
| InChI | InChI=1S/C13H11NO4S/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H3 |
| InChIKey | VBGFXPUHVNMJAD-UHFFFAOYSA-N |
| SMILES | C1=CC=CC=C1C1=NSC(=C1C(OC)=O)C(OC)=O |