CID 5270800

Chembl242616

Structural Information

Molecular Formula
C21H15ClN6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)Cl)/C=C/C#N
InChI
InChI=1S/C21H15ClN6/c1-14-11-16(3-2-9-23)12-18(22)20(14)27-19-8-10-25-21(28-19)26-17-6-4-15(13-24)5-7-17/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+
InChIKey
NKAVAPDENJEDTD-NSCUHMNNSA-N
Compound name
4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.10468 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11196 197.0
[M+Na]+ 409.09390 206.7
[M-H]- 385.09740 199.2
[M+NH4]+ 404.13850 201.9
[M+K]+ 425.06784 197.6
[M+H-H2O]+ 369.10194 178.0
[M+HCOO]- 431.10288 204.6
[M+CH3COO]- 445.11853 200.5
[M+Na-2H]- 407.07935 196.3
[M]+ 386.10413 188.5
[M]- 386.10523 188.5
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.