CID 488790

Schembl1181462

Structural Information

Molecular Formula
C20H18ClN5
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C)NC3=CC=C(C=C3)C#N)C)Cl
InChI
InChI=1S/C20H18ClN5/c1-12-8-16(21)9-13(2)18(12)25-19-14(3)11-23-20(26-19)24-17-6-4-15(10-22)5-7-17/h4-9,11H,1-3H3,(H2,23,24,25,26)
InChIKey
RGCULXUXMAXINU-UHFFFAOYSA-N
Compound name
4-[[4-(4-chloro-2,6-dimethylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
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

No literature data available for this compound.

Patent stripe

patents stripe