Metabolite Haloperidol pyridinium ion derivative

Name

Haloperidol pyridinium ion derivative

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

47Z7A2W953

CAS number

Not Available

Weight

Average: 354.825
Monoisotopic: 354.106095115

Chemical Formula

C₂₁H₁₈ClFNO

InChI Key

KAPIKUHBALFONG-UHFFFAOYSA-N

InChI

InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1

IUPAC Name

(4-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dihydropyridin-4-ylidene}cyclohexa-2,5-dien-1-ylidene)-lambda3-chloranylium

SMILES

FC1=CC=C(C=C1)C(=O)CCCN1C=CC(C=C1)=C1C=CC(=[Cl+])C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-2932000000-144791f11f1ca9cf7bd4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.5373885	predicted	DarkChem Lite v0.1.0
[M-H]-	198.5373885	predicted	DarkChem Lite v0.1.0
[M-H]-	178.70723	predicted	DeepCCS 1.0 (2019)
[M-H]-	178.70723	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.2963885	predicted	DarkChem Lite v0.1.0
[M+H]+	198.2963885	predicted	DarkChem Lite v0.1.0
[M+H]+	180.5389	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.5389	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.2018885	predicted	DarkChem Lite v0.1.0
[M+Na]+	199.2018885	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.54272	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.54272	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties