CID 135480647

Chembl54521

Structural Information

Molecular Formula
C10H6Cl3N3O
SMILES
C1=CC(=C(C=C1C2=C(C(=O)NC(=N2)N)Cl)Cl)Cl
InChI
InChI=1S/C10H6Cl3N3O/c11-5-2-1-4(3-6(5)12)8-7(13)9(17)16-10(14)15-8/h1-3H,(H3,14,15,16,17)
InChIKey
DUROGXBNYAPCKQ-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-4-(3,4-dichlorophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

288.95764 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.96492 156.0
[M+Na]+ 311.94686 168.5
[M-H]- 287.95036 157.4
[M+NH4]+ 306.99146 169.7
[M+K]+ 327.92080 160.6
[M+H-H2O]+ 271.95490 150.0
[M+HCOO]- 333.95584 162.9
[M+CH3COO]- 347.97149 167.0
[M+Na-2H]- 309.93231 159.0
[M]+ 288.95709 157.1
[M]- 288.95819 157.1
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.