CID 135434175

Chembl2338517

Structural Information

Molecular Formula
C17H10Cl2N4O
SMILES
C1=CC(=CC=C1C2=C(C(=O)NC(=N2)NC3=CC=C(C=C3)Cl)C#N)Cl
InChI
InChI=1S/C17H10Cl2N4O/c18-11-3-1-10(2-4-11)15-14(9-20)16(24)23-17(22-15)21-13-7-5-12(19)6-8-13/h1-8H,(H2,21,22,23,24)
InChIKey
GFJJCPWDOHQBNC-UHFFFAOYSA-N
Compound name
2-(4-chloroanilino)-4-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.02316 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.03044 183.4
[M+Na]+ 379.01238 196.1
[M-H]- 355.01588 186.5
[M+NH4]+ 374.05698 192.3
[M+K]+ 394.98632 185.6
[M+H-H2O]+ 339.02042 167.9
[M+HCOO]- 401.02136 192.1
[M+CH3COO]- 415.03701 191.4
[M+Na-2H]- 376.99783 186.0
[M]+ 356.02261 179.6
[M]- 356.02371 179.6
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

No patent data available for this compound.