![3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate](/api/spectrum/5lZ8XWVL3wX/structure.png?h=300&w=458 "3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate")
| SpectraBase Compound ID | 7bf7bpy8yCY |
|---|---|
| InChI | InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3 |
| InChIKey | MEJASPJNLSQOAG-UHFFFAOYSA-N |
| Mol Weight | 257.35 g/mol |
| Molecular Formula | C12H19NO3S |
| Exact Mass | 257.108565 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5lZ8XWVL3wX |
|---|---|
| Name | 3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 257.108564647 u |
| Formula | C12H19NO3S |
| InChI | InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3 |
| InChIKey | MEJASPJNLSQOAG-UHFFFAOYSA-N |
| Molecular Weight | 257.348 g/mol |
| SMILES | C(S([O-])(=O)=O)CC[N+](CC=1C=CC=CC1)(C)C |