CID 135480629

Chembl55307

Structural Information

Molecular Formula

C₁₀H₇ClFN₃O

SMILES

C1=CC(=CC(=C1)F)C2=C(C(=O)NC(=N2)N)Cl

InChI

InChI=1S/C10H7ClFN3O/c11-7-8(14-10(13)15-9(7)16)5-2-1-3-6(12)4-5/h1-4H,(H3,13,14,15,16)

InChIKey

YFIFDYUYUNDVSO-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-4-(3-fluorophenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 239.02617 Da
Monoisotopic Mass: 1.3
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]+	240.03345	147.3
[M+Na]+	262.01539	159.2
[M-H]-	238.01889	149.2
[M+NH4]+	257.05999	162.4
[M+K]+	277.98933	152.2
[M+H-H2O]+	222.02343	139.2
[M+HCOO]-	284.02437	163.9
[M+CH3COO]-	298.04002	159.6
[M+Na-2H]-	260.00084	152.4
[M]+	239.02562	145.8
[M]-	239.02672	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe