CID 3050406

51037-53-7

Structural Information

Molecular Formula

C₂₀H₂₃ClN₂O₂

SMILES

C1CN(CCN1CCC(C(=O)C2=CC=C(C=C2)Cl)O)C3=CC=CC=C3

InChI

InChI=1S/C20H23ClN2O2/c21-17-8-6-16(7-9-17)20(25)19(24)10-11-22-12-14-23(15-13-22)18-4-2-1-3-5-18/h1-9,19,24H,10-15H2

InChIKey

VQHXPTDVTYMBEE-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-hydroxy-4-(4-phenylpiperazin-1-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 358.1448 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]+	359.152076	184.4
[M+Na]+	381.134018	188.1
[M-H]-	357.137524	188.3
[M+NH4]+	376.178623	193.4
[M+K]+	397.107958	181.6
[M+H-H2O]+	341.142060	174.0
[M+HCOO]-	403.143001	193.4
[M+CH3COO]-	417.158651	210.6
[M+Na-2H]-	379.119466	184.2
[M]+	358.14425142	181.6
[M]-	358.14534858	181.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe