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-chloropyridin-2-yl)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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.15348 206.3
[M+Na]+ 458.13542 222.0
[M+NH4]+ 453.18002 212.3
[M+K]+ 474.10936 212.8
[M-H]- 434.13892 213.9
[M+Na-2H]- 456.12087 215.9
[M]+ 435.14565 210.9
[M]- 435.14675 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe