CID 486381

Chembl70517

Structural Information

Molecular Formula
C20H15BrN6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2Br)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H15BrN6/c1-12-7-15(10-23)8-13(2)18(12)26-19-17(21)11-24-20(27-19)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H2,24,25,26,27)
InChIKey
VKQKEROEGYSHIY-UHFFFAOYSA-N
Compound name
4-[[5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

131
Patents

418.05417 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06145 188.2
[M+Na]+ 441.04339 199.4
[M-H]- 417.04689 190.5
[M+NH4]+ 436.08799 194.3
[M+K]+ 457.01733 186.4
[M+H-H2O]+ 401.05143 173.5
[M+HCOO]- 463.05237 200.7
[M+CH3COO]- 477.06802 193.3
[M+Na-2H]- 439.02884 188.7
[M]+ 418.05362 191.0
[M]- 418.05472 191.0
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