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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.