CID 3078408

120978-31-6

Structural Information

Molecular Formula

C₂₂H₂₄ClN₃O₂

SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)C(CC(=O)C3=CC=C(C=C3)Cl)N4CC4

InChI

InChI=1S/C22H24ClN3O2/c23-18-8-6-17(7-9-18)21(27)16-20(25-12-13-25)22(28)26-14-10-24(11-15-26)19-4-2-1-3-5-19/h1-9,20H,10-16H2

InChIKey

KBVUOVGRDOYIKK-UHFFFAOYSA-N

Compound name

2-(aziridin-1-yl)-4-(4-chlorophenyl)-1-(4-phenylpiperazin-1-yl)butane-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 397.1557 Da
Monoisotopic Mass: 3.1
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]+	398.162976	195.2
[M+Na]+	420.144918	200.1
[M-H]-	396.148424	202.0
[M+NH4]+	415.189523	197.2
[M+K]+	436.118858	193.2
[M+H-H2O]+	380.152960	183.6
[M+HCOO]-	442.153901	204.3
[M+CH3COO]-	456.169551	201.6
[M+Na-2H]-	418.130366	193.5
[M]+	397.15515142	194.8
[M]-	397.15624858	194.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.