CID 585383

329939-03-9

Structural Information

Molecular Formula

C₁₈H₁₉ClN₂O₂

SMILES

COC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C18H19ClN2O2/c1-23-17-7-5-14(6-8-17)18(22)21-11-9-20(10-12-21)16-4-2-3-15(19)13-16/h2-8,13H,9-12H2,1H3

InChIKey

XBBCXMACXDIAPT-UHFFFAOYSA-N

Compound name

[4-(3-chlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 330.1135 Da
Monoisotopic Mass: 3.6
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]+	331.120776	176.8
[M+Na]+	353.102718	183.3
[M-H]-	329.106224	182.9
[M+NH4]+	348.147323	188.2
[M+K]+	369.076658	177.4
[M+H-H2O]+	313.110760	166.5
[M+HCOO]-	375.111701	189.0
[M+CH3COO]-	389.127351	186.3
[M+Na-2H]-	351.088166	178.4
[M]+	330.11295142	176.0
[M]-	330.11404858	176.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.