CID 132479

77918-04-8

Structural Information

Molecular Formula

C₂₃H₂₂ClN₅O₂

SMILES

C1CN(C(=O)C(=O)N1CC2=CC=CC=C2)CC3=CC=C(C=C3)NC4=NC(=C(C=C4)N)Cl

InChI

InChI=1S/C23H22ClN5O2/c24-21-19(25)10-11-20(27-21)26-18-8-6-17(7-9-18)15-29-13-12-28(22(30)23(29)31)14-16-4-2-1-3-5-16/h1-11H,12-15,25H2,(H,26,27)

InChIKey

KHWTZMSGVSLLEV-UHFFFAOYSA-N

Compound name

1-[[4-[(5-amino-6-chloro-2-pyridinyl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 435.1462 Da
Monoisotopic Mass: 3.5
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]+	436.153476	207.0
[M+Na]+	458.135418	213.7
[M-H]-	434.138924	214.5
[M+NH4]+	453.180023	211.6
[M+K]+	474.109358	204.9
[M+H-H2O]+	418.143460	193.7
[M+HCOO]-	480.144401	219.6
[M+CH3COO]-	494.160051	213.8
[M+Na-2H]-	456.120866	207.5
[M]+	435.14565142	204.8
[M]-	435.14674858	204.8

Literature stripe

literature stripe

Patent stripe

patents stripe