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Citalopram-m (bisnor) pfp

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

Citalopram-m (bisnor) pfp
SpectraBase Compound ID 5FKOXVPFQGX
InChI InChI=1S/C21H16F6N2O2/c22-16-5-3-15(4-6-16)19(17-7-2-13(11-28)10-14(17)12-31-19)8-1-9-29-18(30)20(23,24)21(25,26)27/h2-7,10H,1,8-9,12H2,(H,29,30)
InChIKey QTPHMTGWCWWFLJ-UHFFFAOYSA-N
Mol Weight 442.36 g/mol
Molecular Formula C21H16F6N2O2
Exact Mass 442.111597 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KLJvczDsHiV
Name Citalopram-m (bisnor) pfp
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 442.111596739 u
Formula C21H16F6N2O2
InChI InChI=1S/C21H16F6N2O2/c22-16-5-3-15(4-6-16)19(17-7-2-13(11-28)10-14(17)12-31-19)8-1-9-29-18(30)20(23,24)21(25,26)27/h2-7,10H,1,8-9,12H2,(H,29,30)
InChIKey QTPHMTGWCWWFLJ-UHFFFAOYSA-N
Molecular Weight 442.361 g/mol
SMILES C1(C=2C(CO1)=CC(=CC2)C#N)(C=1C=CC(=CC1)F)CCCNC(C(C(F)(F)F)(F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.854148