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

literature stripe

Patent stripe

patents stripe