Metabolite desmethylcitalopram

Name

desmethylcitalopram

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3KBX9104IR

CAS number

62498-67-3

Weight

Average: 310.3654
Monoisotopic: 310.148141445

Chemical Formula

C₁₉H₁₉FN₂O

InChI Key

PTJADDMMFYXMMG-UHFFFAOYSA-N

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

IUPAC Name

1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

SMILES

CNCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-2190000000-0d77c4027d0a40f7e7dc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0094000000-2c2411e1d1cc3257b676
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0029000000-7949f1744da7906592f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0159000000-78a2db7d809b324bbb17
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02dl-1982000000-a0e8071cd7691eb94b70
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pbm-5961000000-038553f8f46e16340363
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0032-3961000000-1bcfde16d570ba57b33a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.8536972	predicted	DarkChem Lite v0.1.0
[M-H]-	188.5426972	predicted	DarkChem Lite v0.1.0
[M-H]-	178.99583	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.6599972	predicted	DarkChem Lite v0.1.0
[M+H]+	190.3846972	predicted	DarkChem Lite v0.1.0
[M+H]+	181.35384	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.2693972	predicted	DarkChem Lite v0.1.0
[M+Na]+	189.6213972	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.44698	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties