Metabolite Haloperidol 1,2,3,6-tetrahydropyridine

Name

Haloperidol 1,2,3,6-tetrahydropyridine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

59IR9L62QF

CAS number

Not Available

Weight

Average: 357.849
Monoisotopic: 357.129570211

Chemical Formula

C₂₁H₂₁ClFNO

InChI Key

ZNOLNAPJKOYTHY-UHFFFAOYSA-N

InChI

InChI=1S/C21H21ClFNO/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/h3-11H,1-2,12-15H2

IUPAC Name

4-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(4-fluorophenyl)butan-1-one

SMILES

FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)C1=CC=C(Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fr-3940000000-10bb7a5900047f4016f5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-0809000000-debf8dd20fbeca2fbc16
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0009000000-fb6bdf080ac0e4875099
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0829000000-5a417f937186fcc85875
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-4249000000-ca3e2fac0bf027d3d964
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0603-0911000000-bd43f87fba6adadf505b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9112000000-f3d473813636137de63c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.9879664	predicted	DarkChem Lite v0.1.0
[M-H]-	182.57765	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.4070664	predicted	DarkChem Lite v0.1.0
[M+H]+	184.93565	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.6003664	predicted	DarkChem Lite v0.1.0
[M+Na]+	191.96907	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties