![3-[(propylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl methanesulfonate fumaric acid salt](/api/spectrum/DAbKgsSAewx/structure.png?h=300&w=458 "3-[(propylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl methanesulfonate fumaric acid salt")
| SpectraBase Compound ID | 8oG4R3jk8NI |
|---|---|
| InChI | InChI=1S/C13H19NO5S.C4H4O4/c1-3-6-14-8-11-9-17-12-5-4-10(7-13(12)18-11)19-20(2,15)16;5-3(6)1-2-4(7)8/h4-5,7,11,14H,3,6,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
| InChIKey | PQKZRWYPNUWUGI-WLHGVMLRSA-N |
| Mol Weight | 417.43 g/mol |
| Molecular Formula | C17H23NO9S |
| Exact Mass | 417.109352 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DAbKgsSAewx |
|---|---|
| Name | 3-[(propylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl methanesulfonate fumaric acid salt |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C17H23NO9S |
| InChI | InChI=1S/C13H19NO5S.C4H4O4/c1-3-6-14-8-11-9-17-12-5-4-10(7-13(12)18-11)19-20(2,15)16;5-3(6)1-2-4(7)8/h4-5,7,11,14H,3,6,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
| InChIKey | PQKZRWYPNUWUGI-WLHGVMLRSA-N |
| Ionization Type | EI |
| Molecular Weight | 417.429 g/mol |
| SMILES | OC(\C=C\C(=O)O)=O.N(CCC)CC1Oc2cc(OS(C)(=O)=O)ccc2OC1 |
| SPLASH | splash10-00di-9002000000-515e49f014bee6ab8d53 |
| Source of Spectrum | US20110105462A1 |
| Wiley ID | 1844446 |