CID 488783

4-[[4-(4-chloro-2,6-dimethyl-anilino)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C19H16ClN5
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)Cl
InChI
InChI=1S/C19H16ClN5/c1-12-9-15(20)10-13(2)18(12)24-17-7-8-22-19(25-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKey
OHXOCXBRWUNFFD-UHFFFAOYSA-N
Compound name
4-[[4-(4-chloro-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

65
Patents

349.10944 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11672 187.1
[M+Na]+ 372.09866 198.0
[M-H]- 348.10216 191.6
[M+NH4]+ 367.14326 196.1
[M+K]+ 388.07260 188.8
[M+H-H2O]+ 332.10670 170.1
[M+HCOO]- 394.10764 201.6
[M+CH3COO]- 408.12329 195.2
[M+Na-2H]- 370.08411 190.2
[M]+ 349.10889 183.0
[M]- 349.10999 183.0
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

No patent data available for this compound.