| SpectraBase Compound ID | 2PmHS2FlJxm |
|---|---|
| InChI | InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/i1D3 |
| InChIKey | PTJADDMMFYXMMG-FIBGUPNXSA-N |
| Mol Weight | 313.39 g/mol |
| Molecular Formula | C19H16D3FN2O |
| Exact Mass | 313.166972 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DLzPNuOgrcG |
|---|---|
| Name | Desmethylcitalopram-D3 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 313.166971639 u |
| Formula | C19H16D3FN2O |
| InChI | InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/i1D3 |
| InChIKey | PTJADDMMFYXMMG-FIBGUPNXSA-N |
| Molecular Weight | 313.391 g/mol |
| SMILES | N(CCCC1(C=2C=CC(=CC2CO1)C#N)C=1C=CC(=CC1)F)C([D])([D])[D] |