CID 3060256

Brn 5653107

Structural Information

Molecular Formula
C22H22N6O2
SMILES
C1CN(C(=O)C(=O)N1CC2=CC=C(C=C2)N)CC3=CC=C(C=C3)NC4=NC=CC=N4
InChI
InChI=1S/C22H22N6O2/c23-18-6-2-16(3-7-18)14-27-12-13-28(21(30)20(27)29)15-17-4-8-19(9-5-17)26-22-24-10-1-11-25-22/h1-11H,12-15,23H2,(H,24,25,26)
InChIKey
VPHAUWMKEGFSQN-UHFFFAOYSA-N
Compound name
1-[(4-aminophenyl)methyl]-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.18042 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18770 199.5
[M+Na]+ 425.16964 205.1
[M-H]- 401.17314 205.9
[M+NH4]+ 420.21424 202.9
[M+K]+ 441.14358 197.1
[M+H-H2O]+ 385.17768 185.4
[M+HCOO]- 447.17862 215.7
[M+CH3COO]- 461.19427 206.2
[M+Na-2H]- 423.15509 202.1
[M]+ 402.17987 194.6
[M]- 402.18097 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.