CID 16723574

Chembl388225

Structural Information

Molecular Formula
C20H14N6
SMILES
C1=CC(=CC=C1/C=C/C#N)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C20H14N6/c21-12-1-2-15-3-7-17(8-4-15)24-19-11-13-23-20(26-19)25-18-9-5-16(14-22)6-10-18/h1-11,13H,(H2,23,24,25,26)/b2-1+
InChIKey
BLKKNZRUUAWFOA-OWOJBTEDSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]anilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.128 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13528 188.9
[M+Na]+ 361.11722 197.2
[M-H]- 337.12072 190.8
[M+NH4]+ 356.16182 194.0
[M+K]+ 377.09116 188.9
[M+H-H2O]+ 321.12526 169.3
[M+HCOO]- 383.12620 199.6
[M+CH3COO]- 397.14185 192.6
[M+Na-2H]- 359.10267 189.9
[M]+ 338.12745 178.2
[M]- 338.12855 178.2
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

No patent data available for this compound.