CID 32827

25174-65-6

Structural Information

Molecular Formula

C₂₆H₂₇ClN₂O

SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=O)CC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H27ClN2O/c27-24-13-11-23(12-14-24)25(22-9-5-2-6-10-22)19-26(30)29-17-15-28(16-18-29)20-21-7-3-1-4-8-21/h1-14,25H,15-20H2

InChIKey

ORMJQSPHTHSBLF-UHFFFAOYSA-N

Compound name

1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 418.18118 Da
Monoisotopic Mass: 5.0
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]+	419.188456	203.0
[M+Na]+	441.170398	205.8
[M-H]-	417.173904	210.4
[M+NH4]+	436.215003	209.4
[M+K]+	457.144338	197.5
[M+H-H2O]+	401.178440	190.0
[M+HCOO]-	463.179381	212.2
[M+CH3COO]-	477.195031	209.3
[M+Na-2H]-	439.155846	202.1
[M]+	418.18063142	199.7
[M]-	418.18172858	199.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.