CID 486384

Chembl71881

Structural Information

Molecular Formula
C22H19N5
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2C#C)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C22H19N5/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/h1,6-11,13H,2-4H3,(H2,24,25,26,27)
InChIKey
QPWFFPQWSFQAFJ-UHFFFAOYSA-N
Compound name
4-[[5-ethynyl-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

45
Patents

353.16403 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17131 192.2
[M+Na]+ 376.15325 201.8
[M-H]- 352.15675 194.2
[M+NH4]+ 371.19785 197.5
[M+K]+ 392.12719 193.4
[M+H-H2O]+ 336.16129 173.4
[M+HCOO]- 398.16223 201.1
[M+CH3COO]- 412.17788 196.1
[M+Na-2H]- 374.13870 190.7
[M]+ 353.16348 182.6
[M]- 353.16458 182.6
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