CID 486389

Chembl312764

Structural Information

Molecular Formula
C20H15ClN6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H15ClN6/c1-12-7-15(10-23)8-13(2)18(12)26-19-17(21)11-24-20(27-19)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H2,24,25,26,27)
InChIKey
HQGAUHGLDUZZOL-UHFFFAOYSA-N
Compound name
4-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

374.10468 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11196 193.4
[M+Na]+ 397.09390 203.7
[M-H]- 373.09740 195.9
[M+NH4]+ 392.13850 198.8
[M+K]+ 413.06784 195.3
[M+H-H2O]+ 357.10194 174.7
[M+HCOO]- 419.10288 201.2
[M+CH3COO]- 433.11853 197.5
[M+Na-2H]- 395.07935 192.7
[M]+ 374.10413 185.5
[M]- 374.10523 185.5
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

No patent data available for this compound.