![o-{[2-(Diethylamino)ethyl]thio}aniline, citrate](/api/spectrum/94vVWFlMyNr/structure.png?h=300&w=458 "o-{[2-(Diethylamino)ethyl]thio}aniline, citrate")
| SpectraBase Compound ID | F9bIAJcRRdA |
|---|---|
| InChI | InChI=1S/C12H20N2S.C6H8O7/c1-3-14(4-2)9-10-15-12-8-6-5-7-11(12)13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8H,3-4,9-10,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | ZVFMCUCUDXVLAZ-UHFFFAOYSA-N |
| Mol Weight | 416.49 g/mol |
| Molecular Formula | C18H28N2O7S |
| Exact Mass | 416.161722 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 94vVWFlMyNr |
|---|---|
| Name | o-{[2-(Diethylamino)ethyl]thio}aniline, citrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.161722417 u |
| Formula | C18H28N2O7S |
| InChI | InChI=1S/C12H20N2S.C6H8O7/c1-3-14(4-2)9-10-15-12-8-6-5-7-11(12)13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8H,3-4,9-10,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | ZVFMCUCUDXVLAZ-UHFFFAOYSA-N |
| Molecular Weight | 416.489 g/mol |
| SMILES | NC1=CC=CC=C1SCCN(CC)CC.OC(C(CC(=O)O)(CC(=O)O)O)=O |