CID 5276662

Chembl365098

Structural Information

Molecular Formula

C₁₂H₁₀F₂N₂O₂

SMILES

CC1=CN(C(=O)NC1=O)CC2=CC(=C(C=C2)F)F

InChI

InChI=1S/C12H10F2N2O2/c1-7-5-16(12(18)15-11(7)17)6-8-2-3-9(13)10(14)4-8/h2-5H,6H2,1H3,(H,15,17,18)

InChIKey

HQGNIIRBTATAQE-UHFFFAOYSA-N

Compound name

1-[(3,4-difluorophenyl)methyl]-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 252.07103 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]+	253.07831	150.9
[M+Na]+	275.06025	163.3
[M-H]-	251.06375	152.4
[M+NH4]+	270.10485	165.4
[M+K]+	291.03419	157.4
[M+H-H2O]+	235.06829	141.2
[M+HCOO]-	297.06923	170.4
[M+CH3COO]-	311.08488	192.8
[M+Na-2H]-	273.04570	154.7
[M]+	252.07048	149.7
[M]-	252.07158	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe