CID 135465852

Chembl299842

Structural Information

Molecular Formula

C₁₀H₈F₂N₄O

SMILES

C1=CC(=C(C=C1NC2=CC(=O)NC(=N2)N)F)F

InChI

InChI=1S/C10H8F2N4O/c11-6-2-1-5(3-7(6)12)14-8-4-9(17)16-10(13)15-8/h1-4H,(H4,13,14,15,16,17)

InChIKey

KUTSIRBIGZNIFG-UHFFFAOYSA-N

Compound name

2-amino-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 238.06662 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.07390	148.3
[M+Na]+	261.05584	158.7
[M-H]-	237.05934	149.2
[M+NH4]+	256.10044	162.1
[M+K]+	277.02978	152.8
[M+H-H2O]+	221.06388	138.2
[M+HCOO]-	283.06482	169.5
[M+CH3COO]-	297.08047	193.7
[M+Na-2H]-	259.04129	153.8
[M]+	238.06607	142.9
[M]-	238.06717	142.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.