CID 3559

Haloperidol

Structural Information

Molecular Formula

C₂₁H₂₃ClFNO₂

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

InChIKey

LNEPOXFFQSENCJ-UHFFFAOYSA-N

Compound name

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 17140
References: 99898
Patents: 375.14014 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	376.14742	188.4
[M+Na]+	398.12936	194.2
[M-H]-	374.13286	192.9
[M+NH4]+	393.17396	200.6
[M+K]+	414.10330	186.9
[M+H-H2O]+	358.13740	178.3
[M+HCOO]-	420.13834	198.5
[M+CH3COO]-	434.15399	213.3
[M+Na-2H]-	396.11481	188.3
[M]+	375.13959	185.8
[M]-	375.14069	185.8

Literature stripe

literature stripe

Patent stripe

patents stripe