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Citalopram-m (bisnor) tfa

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Citalopram-m (bisnor) tfa
SpectraBase Compound ID G2SEzaYfblt
InChI InChI=1S/C20H16F4N2O2/c21-16-5-3-15(4-6-16)19(8-1-9-26-18(27)20(22,23)24)17-7-2-13(11-25)10-14(17)12-28-19/h2-7,10H,1,8-9,12H2,(H,26,27)
InChIKey WAXPNSRROUWKMK-UHFFFAOYSA-N
Mol Weight 392.35 g/mol
Molecular Formula C20H16F4N2O2
Exact Mass 392.11479 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 54nl7yGi58v
Name Citalopram-m (bisnor) tfa
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 392.114790413 u
Formula C20H16F4N2O2
InChI InChI=1S/C20H16F4N2O2/c21-16-5-3-15(4-6-16)19(8-1-9-26-18(27)20(22,23)24)17-7-2-13(11-25)10-14(17)12-28-19/h2-7,10H,1,8-9,12H2,(H,26,27)
InChIKey WAXPNSRROUWKMK-UHFFFAOYSA-N
Molecular Weight 392.354 g/mol
SMILES C1(C=2C(CO1)=CC(=CC2)C#N)(C1=CC=C(C=C1)F)CCCNC(C(F)(F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.819028