CID 486383

Chembl71882

Structural Information

Molecular Formula
C20H18BrN5
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2Br)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C20H18BrN5/c1-12-8-13(2)18(14(3)9-12)25-19-17(21)11-23-20(26-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H2,23,24,25,26)
InChIKey
XWKZZWVTKKGHMR-UHFFFAOYSA-N
Compound name
4-[[5-bromo-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

407.07455 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08183 188.5
[M+Na]+ 430.06377 200.8
[M-H]- 406.06727 194.2
[M+NH4]+ 425.10837 198.3
[M+K]+ 446.03771 185.6
[M+H-H2O]+ 390.07181 176.9
[M+HCOO]- 452.07275 206.6
[M+CH3COO]- 466.08840 197.8
[M+Na-2H]- 428.04922 191.9
[M]+ 407.07400 199.6
[M]- 407.07510 199.6
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

patents stripe