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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.