CID 695465

95700-98-4

Structural Information

Molecular Formula

C₂₀H₂₁N₃O₂

SMILES

C1CN(CCN1CC2=CC=CC=C2)CN3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)20(25)23(19)15-22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2

InChIKey

RTNAOYRJFPYUON-UHFFFAOYSA-N

Compound name

2-[(4-benzylpiperazin-1-yl)methyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 335.1634 Da
Monoisotopic Mass: 2.3
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]+	336.170676	182.0
[M+Na]+	358.152618	188.3
[M-H]-	334.156124	187.7
[M+NH4]+	353.197223	193.5
[M+K]+	374.126558	181.9
[M+H-H2O]+	318.160660	170.5
[M+HCOO]-	380.161601	196.9
[M+CH3COO]-	394.177251	190.9
[M+Na-2H]-	356.138066	181.9
[M]+	335.16285142	178.5
[M]-	335.16394858	178.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.