CID 15443

Azaperone

Structural Information

Molecular Formula

C₁₉H₂₂FN₃O

SMILES

C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3

InChI

InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2

InChIKey

XTKDAFGWCDAMPY-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 309
References: 6845
Patents: 327.17468 Da
Monoisotopic Mass: 3.3
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]+	328.18196	179.8
[M+Na]+	350.16390	184.1
[M-H]-	326.16740	182.4
[M+NH4]+	345.20850	188.4
[M+K]+	366.13784	178.0
[M+H-H2O]+	310.17194	166.7
[M+HCOO]-	372.17288	193.5
[M+CH3COO]-	386.18853	187.5
[M+Na-2H]-	348.14935	181.3
[M]+	327.17413	174.7
[M]-	327.17523	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe