CID 373256

Nsc649349

Structural Information

Molecular Formula
C21H18Cl2N8
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)NC3=C(C(=NC=N3)Cl)N)NC4=C(C(=NC=N4)Cl)N
InChI
InChI=1S/C21H18Cl2N8/c22-18-16(24)20(28-10-26-18)30-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)31-21-17(25)19(23)27-11-29-21/h1-8,10-11H,9,24-25H2,(H,26,28,30)(H,27,29,31)
InChIKey
HJZOTBXFBUOUEU-UHFFFAOYSA-N
Compound name
4-N-[4-[[4-[(5-amino-6-chloropyrimidin-4-yl)amino]phenyl]methyl]phenyl]-6-chloropyrimidine-4,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.10315 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.11043 205.1
[M+Na]+ 475.09237 214.1
[M-H]- 451.09587 211.3
[M+NH4]+ 470.13697 208.2
[M+K]+ 491.06631 203.9
[M+H-H2O]+ 435.10041 192.2
[M+HCOO]- 497.10135 217.0
[M+CH3COO]- 511.11700 211.9
[M+Na-2H]- 473.07782 209.9
[M]+ 452.10260 205.4
[M]- 452.10370 205.4
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.