| SpectraBase Compound ID | LekxAlXFdXx |
|---|---|
| InChI | InChI=1S/C12H15NO4S2/c1-9-13(6-3-7-19(14,15)16)11-8-10(17-2)4-5-12(11)18-9/h4-5,8H,3,6-7H2,1-2H3 |
| InChIKey | PPFNXRJKTUSEKT-UHFFFAOYSA-N |
| Mol Weight | 301.38 g/mol |
| Molecular Formula | C12H15NO4S2 |
| Exact Mass | 301.04425 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EFYTYCmueZQ |
|---|---|
| Name | 3-(5-Methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 301.044250311 u |
| Formula | C12H15NO4S2 |
| InChI | InChI=1S/C12H15NO4S2/c1-9-13(6-3-7-19(14,15)16)11-8-10(17-2)4-5-12(11)18-9/h4-5,8H,3,6-7H2,1-2H3 |
| InChIKey | PPFNXRJKTUSEKT-UHFFFAOYSA-N |
| Molecular Weight | 301.375 g/mol |
| SMILES | C1=2C=C(C=CC2SC(=[N+]1CCCS(=O)([O-])=O)C)OC |