CID 488765

374067-85-3

Structural Information

Molecular Formula
C19H16BrN5
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)Br
InChI
InChI=1S/C19H16BrN5/c1-12-9-15(20)10-13(2)18(12)24-17-7-8-22-19(25-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKey
MKODFMNTDYAPSG-UHFFFAOYSA-N
Compound name
4-[[4-(4-bromo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

393.0589 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06618 184.0
[M+Na]+ 416.04812 196.1
[M-H]- 392.05162 189.5
[M+NH4]+ 411.09272 194.0
[M+K]+ 432.02206 180.9
[M+H-H2O]+ 376.05616 172.5
[M+HCOO]- 438.05710 202.4
[M+CH3COO]- 452.07275 193.5
[M+Na-2H]- 414.03357 188.6
[M]+ 393.05835 194.6
[M]- 393.05945 194.6
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