CID 5270797

4-[[4-[2-bromo-4-[(e)-2-cyanovinyl]anilino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C20H13BrN6
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)NC3=C(C=C(C=C3)/C=C/C#N)Br
InChI
InChI=1S/C20H13BrN6/c21-17-12-14(2-1-10-22)5-8-18(17)26-19-9-11-24-20(27-19)25-16-6-3-15(13-23)4-7-16/h1-9,11-12H,(H2,24,25,26,27)/b2-1+
InChIKey
KIHNLBJTMHSRAL-OWOJBTEDSA-N
Compound name
4-[[4-[2-bromo-4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0385 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04578 188.4
[M+Na]+ 439.02772 198.9
[M-H]- 415.03122 190.2
[M+NH4]+ 434.07232 194.2
[M+K]+ 455.00166 185.1
[M+H-H2O]+ 399.03576 173.4
[M+HCOO]- 461.03670 200.9
[M+CH3COO]- 475.05235 193.1
[M+Na-2H]- 437.01317 189.7
[M]+ 416.03795 190.2
[M]- 416.03905 190.2
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.