CID 15867828

Akos040792131

Structural Information

Molecular Formula

C₁₁H₈F₂N₂O₂

SMILES

C1=CC(=C(C(=C1)F)CN2C=CC(=O)NC2=O)F

InChI

InChI=1S/C11H8F2N2O2/c12-8-2-1-3-9(13)7(8)6-15-5-4-10(16)14-11(15)17/h1-5H,6H2,(H,14,16,17)

InChIKey

LZMNNLDXIVGTRZ-UHFFFAOYSA-N

Compound name

1-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 238.05539 Da
Monoisotopic Mass: 0.9
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]+	239.06267	146.4
[M+Na]+	261.04461	158.2
[M-H]-	237.04811	147.6
[M+NH4]+	256.08921	161.1
[M+K]+	277.01855	152.6
[M+H-H2O]+	221.05265	136.6
[M+HCOO]-	283.05359	166.2
[M+CH3COO]-	297.06924	188.5
[M+Na-2H]-	259.03006	151.4
[M]+	238.05484	144.4
[M]-	238.05594	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe