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

literature stripe

Patent stripe

patents stripe