CID 3073536

149848-05-5

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂

SMILES

CC(=O)OC(CCN1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C22H28N2O2/c1-19(25)26-22(21-10-6-3-7-11-21)12-13-23-14-16-24(17-15-23)18-20-8-4-2-5-9-20/h2-11,22H,12-18H2,1H3

InChIKey

QZDHUBWWPZRLEY-UHFFFAOYSA-N

Compound name

[3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.2151 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]+	353.222376	188.1
[M+Na]+	375.204318	189.7
[M-H]-	351.207824	192.8
[M+NH4]+	370.248923	196.8
[M+K]+	391.178258	185.0
[M+H-H2O]+	335.212360	176.3
[M+HCOO]-	397.213301	202.5
[M+CH3COO]-	411.228951	213.5
[M+Na-2H]-	373.189766	188.3
[M]+	352.21455142	184.9
[M]-	352.21564858	184.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.