CID 427512

Nsc212061

Structural Information

Molecular Formula
C24H21ClN6O2
SMILES
C1=CC(=CC(=C1)OCC2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)Cl)NC(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C24H21ClN6O2/c25-16-8-4-14(5-9-16)21-20(30-24(28)31-22(21)27)13-33-19-3-1-2-18(12-19)29-23(32)15-6-10-17(26)11-7-15/h1-12H,13,26H2,(H,29,32)(H4,27,28,30,31)
InChIKey
UMIPBBQHWXSVHB-UHFFFAOYSA-N
Compound name
4-amino-N-[3-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methoxy]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.14145 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14873 211.0
[M+Na]+ 483.13067 218.1
[M-H]- 459.13417 220.2
[M+NH4]+ 478.17527 215.3
[M+K]+ 499.10461 210.1
[M+H-H2O]+ 443.13871 198.8
[M+HCOO]- 505.13965 228.7
[M+CH3COO]- 519.15530 218.2
[M+Na-2H]- 481.11612 212.6
[M]+ 460.14090 210.3
[M]- 460.14200 210.3
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.