CID 135480758

Chembl52408

Structural Information

Molecular Formula
C10H8ClFN4O
SMILES
C1=C(C=C(C=C1F)Cl)NC2=CC(=O)NC(=N2)N
InChI
InChI=1S/C10H8ClFN4O/c11-5-1-6(12)3-7(2-5)14-8-4-9(17)16-10(13)15-8/h1-4H,(H4,13,14,15,16,17)
InChIKey
XLBQLHSDXCLIDP-UHFFFAOYSA-N
Compound name
2-amino-4-(3-chloro-5-fluoroanilino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.03706 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04434 151.6
[M+Na]+ 277.02628 162.6
[M-H]- 253.02978 153.5
[M+NH4]+ 272.07088 165.7
[M+K]+ 293.00022 155.6
[M+H-H2O]+ 237.03432 143.1
[M+HCOO]- 299.03526 169.3
[M+CH3COO]- 313.05091 194.7
[M+Na-2H]- 275.01173 157.2
[M]+ 254.03651 149.5
[M]- 254.03761 149.5
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

No patent data available for this compound.