CID 488776

Chembl305641

Structural Information

Molecular Formula
C18H13Cl2N5
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)Cl)Cl
InChI
InChI=1S/C18H13Cl2N5/c1-11-8-13(19)9-15(20)17(11)24-16-6-7-22-18(25-16)23-14-4-2-12(10-21)3-5-14/h2-9H,1H3,(H2,22,23,24,25)
InChIKey
WLOFPRRWQFNHBX-UHFFFAOYSA-N
Compound name
4-[[4-(2,4-dichloro-6-methylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

72
Patents

369.0548 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06208 188.6
[M+Na]+ 392.04402 200.2
[M-H]- 368.04752 192.4
[M+NH4]+ 387.08862 197.4
[M+K]+ 408.01796 190.4
[M+H-H2O]+ 352.05206 172.4
[M+HCOO]- 414.05300 198.8
[M+CH3COO]- 428.06865 196.3
[M+Na-2H]- 390.02947 191.5
[M]+ 369.05425 185.5
[M]- 369.05535 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

patents stripe