CID 3073537

149848-06-6

Structural Information

Molecular Formula

C₂₃H₃₀N₂O₂

SMILES

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

InChI

InChI=1S/C23H30N2O2/c1-2-23(26)27-22(21-11-7-4-8-12-21)13-14-24-15-17-25(18-16-24)19-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3

InChIKey

ODKAMRRMPFSOHW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 366.23074 Da
Monoisotopic Mass: 3.8
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]+	367.238016	192.5
[M+Na]+	389.219958	193.6
[M-H]-	365.223464	197.0
[M+NH4]+	384.264563	200.6
[M+K]+	405.193898	188.7
[M+H-H2O]+	349.228000	180.4
[M+HCOO]-	411.228941	206.5
[M+CH3COO]-	425.244591	216.4
[M+Na-2H]-	387.205406	192.1
[M]+	366.23019142	189.6
[M]-	366.23128858	189.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.