CID 488784

Schembl1182411

Structural Information

Molecular Formula
C18H10Cl2N6
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)NC3=C(C=C(C=C3Cl)C#N)Cl
InChI
InChI=1S/C18H10Cl2N6/c19-14-7-12(10-22)8-15(20)17(14)25-16-5-6-23-18(26-16)24-13-3-1-11(9-21)2-4-13/h1-8H,(H2,23,24,25,26)
InChIKey
DKUXLRIATNRYPU-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

380.0344 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04168 190.4
[M+Na]+ 403.02362 201.3
[M-H]- 379.02712 192.4
[M+NH4]+ 398.06822 196.0
[M+K]+ 418.99756 192.2
[M+H-H2O]+ 363.03166 172.5
[M+HCOO]- 425.03260 195.5
[M+CH3COO]- 439.04825 194.5
[M+Na-2H]- 401.00907 190.6
[M]+ 380.03385 183.0
[M]- 380.03495 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

patents stripe