CID 486379

4-({4-amino-6-[(2,6-dibromo-4-methylphenyl)amino]pyrimidin-2-yl}amino)benzenecarbonitrile

Structural Information

Molecular Formula
C18H14Br2N6
SMILES
CC1=CC(=C(C(=C1)Br)NC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)Br
InChI
InChI=1S/C18H14Br2N6/c1-10-6-13(19)17(14(20)7-10)25-16-8-15(22)24-18(26-16)23-12-4-2-11(9-21)3-5-12/h2-8H,1H3,(H4,22,23,24,25,26)
InChIKey
ZSOYAWGQPGWEBP-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dibromo-4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.96466 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.97194 173.9
[M+Na]+ 494.95388 183.8
[M-H]- 470.95738 177.9
[M+NH4]+ 489.99848 182.2
[M+K]+ 510.92782 165.8
[M+H-H2O]+ 454.96192 170.6
[M+HCOO]- 516.96286 189.5
[M+CH3COO]- 530.97851 182.3
[M+Na-2H]- 492.93933 177.8
[M]+ 471.96411 197.6
[M]- 471.96521 197.6
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

No patent data available for this compound.