CID 486385

Chembl307950

Structural Information

Molecular Formula
C22H21N5
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2C=C)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C22H21N5/c1-5-18-13-24-22(25-19-8-6-17(12-23)7-9-19)27-21(18)26-20-15(3)10-14(2)11-16(20)4/h5-11,13H,1H2,2-4H3,(H2,24,25,26,27)
InChIKey
OFZPTYFLZZXCJA-UHFFFAOYSA-N
Compound name
4-[[5-ethenyl-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

355.1797 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18698 193.1
[M+Na]+ 378.16892 203.0
[M-H]- 354.17242 197.9
[M+NH4]+ 373.21352 201.2
[M+K]+ 394.14286 194.3
[M+H-H2O]+ 338.17696 175.4
[M+HCOO]- 400.17790 211.0
[M+CH3COO]- 414.19355 200.7
[M+Na-2H]- 376.15437 194.5
[M]+ 355.17915 187.5
[M]- 355.18025 187.5
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.