CID 488777

Chembl70442

Structural Information

Molecular Formula
C20H16N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H16N6/c1-13-9-16(12-22)10-14(2)19(13)25-18-7-8-23-20(26-18)24-17-5-3-15(11-21)4-6-17/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKey
AVRQNXKPTRWLBE-UHFFFAOYSA-N
Compound name
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

62
Patents

340.14365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15093 188.8
[M+Na]+ 363.13287 197.9
[M-H]- 339.13637 191.3
[M+NH4]+ 358.17747 194.3
[M+K]+ 379.10681 190.4
[M+H-H2O]+ 323.14091 169.5
[M+HCOO]- 385.14185 199.5
[M+CH3COO]- 399.15750 192.9
[M+Na-2H]- 361.11832 188.9
[M]+ 340.14310 179.1
[M]- 340.14420 179.1
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