CID 486391

4-[[5-chloro-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C20H18ClN5
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C20H18ClN5/c1-12-8-13(2)18(14(3)9-12)25-19-17(21)11-23-20(26-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H2,23,24,25,26)
InChIKey
SOJXDRPTMGPTRD-UHFFFAOYSA-N
Compound name
4-[[5-chloro-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

105
Patents

363.12506 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13234 191.8
[M+Na]+ 386.11428 203.0
[M-H]- 362.11778 196.5
[M+NH4]+ 381.15888 200.6
[M+K]+ 402.08822 193.8
[M+H-H2O]+ 346.12232 174.9
[M+HCOO]- 408.12326 206.0
[M+CH3COO]- 422.13891 199.7
[M+Na-2H]- 384.09973 193.7
[M]+ 363.12451 188.3
[M]- 363.12561 188.3
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