CID 15484969

170570-77-1

Structural Information

Molecular Formula

C₁₁H₉F₃O₃

SMILES

COC1=C(C=C(C=C1)C(=O)CC(=O)C(F)F)F

InChI

InChI=1S/C11H9F3O3/c1-17-10-3-2-6(4-7(10)12)8(15)5-9(16)11(13)14/h2-4,11H,5H2,1H3

InChIKey

QNQIALSSNJBPCV-UHFFFAOYSA-N

Compound name

4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 246.05038 Da
Monoisotopic Mass: 2.4
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]+	247.05766	147.0
[M+Na]+	269.03960	155.3
[M-H]-	245.04310	147.0
[M+NH4]+	264.08420	164.2
[M+K]+	285.01354	153.4
[M+H-H2O]+	229.04764	138.5
[M+HCOO]-	291.04858	165.8
[M+CH3COO]-	305.06423	194.8
[M+Na-2H]-	267.02505	147.4
[M]+	246.04983	146.0
[M]-	246.05093	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe