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]+ 417.045776 188.4
[M+Na]+ 439.027718 198.9
[M-H]- 415.031224 190.2
[M+NH4]+ 434.072323 194.2
[M+K]+ 455.001658 185.1
[M+H-H2O]+ 399.035760 173.4
[M+HCOO]- 461.036701 200.9
[M+CH3COO]- 475.052351 193.1
[M+Na-2H]- 437.013166 189.7
[M]+ 416.03795142 190.2
[M]- 416.03904858 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.