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Citalopram-m (nor) tfa

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Citalopram-m (nor) tfa
SpectraBase Compound ID ECXZNkpPrvc
InChI InChI=1S/C21H18F4N2O2/c1-27(19(28)21(23,24)25)10-2-9-20(16-4-6-17(22)7-5-16)18-8-3-14(12-26)11-15(18)13-29-20/h3-8,11H,2,9-10,13H2,1H3
InChIKey AIVUSJIHPDCSPS-UHFFFAOYSA-N
Mol Weight 406.38 g/mol
Molecular Formula C21H18F4N2O2
Exact Mass 406.13044 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B2fJINBOTTg
Name Citalopram-m (nor) tfa
Comments Computed using HOSE algorithm
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Exact Mass 406.130440478 u
Formula C21H18F4N2O2
InChI InChI=1S/C21H18F4N2O2/c1-27(19(28)21(23,24)25)10-2-9-20(16-4-6-17(22)7-5-16)18-8-3-14(12-26)11-15(18)13-29-20/h3-8,11H,2,9-10,13H2,1H3
InChIKey AIVUSJIHPDCSPS-UHFFFAOYSA-N
Molecular Weight 406.381 g/mol
SMILES C1(C=2C(=CC(=CC2)C#N)CO1)(C1=CC=C(C=C1)F)CCCN(C(C(F)(F)F)=O)C