CID 16723686

Chembl242617

Structural Information

Molecular Formula
C21H15ClN6O
SMILES
COC1=C(C(=CC(=C1)/C=C/C#N)Cl)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H15ClN6O/c1-29-18-12-15(3-2-9-23)11-17(22)20(18)27-19-8-10-25-21(28-19)26-16-6-4-14(13-24)5-7-16/h2-8,10-12H,1H3,(H2,25,26,27,28)/b3-2+
InChIKey
BGEJODGZJBTSMY-NSCUHMNNSA-N
Compound name
4-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.09958 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10686 197.6
[M+Na]+ 425.08880 207.1
[M-H]- 401.09230 199.8
[M+NH4]+ 420.13340 202.0
[M+K]+ 441.06274 198.6
[M+H-H2O]+ 385.09684 178.5
[M+HCOO]- 447.09778 205.4
[M+CH3COO]- 461.11343 201.1
[M+Na-2H]- 423.07425 197.1
[M]+ 402.09903 190.0
[M]- 402.10013 190.0
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.