CID 216750

37652-69-0

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂

SMILES

COC(=O)CCN1CCN(CC1)CC2=CC=CC=C2CC3=CC=CC=C3

InChI

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

InChIKey

CEDDZNHZDRLKOW-UHFFFAOYSA-N

Compound name

methyl 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanoate

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	188.6
[M+Na]+	375.204318	191.5
[M-H]-	351.207824	193.6
[M+NH4]+	370.248923	197.7
[M+K]+	391.178258	186.2
[M+H-H2O]+	335.212360	176.8
[M+HCOO]-	397.213301	204.0
[M+CH3COO]-	411.228951	213.8
[M+Na-2H]-	373.189766	189.1
[M]+	352.21455142	186.4
[M]-	352.21564858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.