CID 211957

1-phenyl-4-((3,4,5-trimethoxybenzoyl)acetyl)piperazine

Structural Information

Molecular Formula

C₂₂H₂₆N₂O₅

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCN(CC2)C3=CC=CC=C3

InChI

InChI=1S/C22H26N2O5/c1-27-19-13-16(14-20(28-2)22(19)29-3)18(25)15-21(26)24-11-9-23(10-12-24)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3

InChIKey

DBZHMIDIQSVMPE-UHFFFAOYSA-N

Compound name

1-(4-phenylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 398.18417 Da
Monoisotopic Mass: 2.7
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]+	399.191446	195.4
[M+Na]+	421.173388	199.5
[M-H]-	397.176894	201.4
[M+NH4]+	416.217993	202.7
[M+K]+	437.147328	196.6
[M+H-H2O]+	381.181430	183.8
[M+HCOO]-	443.182371	210.4
[M+CH3COO]-	457.198021	222.9
[M+Na-2H]-	419.158836	193.8
[M]+	398.18362142	197.0
[M]-	398.18471858	197.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.