CID 135480650

Chembl54464

Structural Information

Molecular Formula

C₁₀H₆ClF₂N₃O

SMILES

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

InChI

InChI=1S/C10H6ClF2N3O/c11-6-8(15-10(14)16-9(6)17)4-2-1-3-5(12)7(4)13/h1-3H,(H3,14,15,16,17)

InChIKey

URZJSUAABZSCNJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 257.01675 Da
Monoisotopic Mass: 1.4
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]+	258.02403	149.9
[M+Na]+	280.00597	162.8
[M-H]-	256.00947	150.8
[M+NH4]+	275.05057	164.5
[M+K]+	295.97991	155.4
[M+H-H2O]+	240.01401	141.0
[M+HCOO]-	302.01495	165.5
[M+CH3COO]-	316.03060	193.5
[M+Na-2H]-	277.99142	153.7
[M]+	257.01620	147.8
[M]-	257.01730	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe