CID 54546027

1706461-52-0

Structural Information

Molecular Formula

C₆H₆F₂O₃

SMILES

C1C(CC(=O)OC1=O)C(F)F

InChI

InChI=1S/C6H6F2O3/c7-6(8)3-1-4(9)11-5(10)2-3/h3,6H,1-2H2

InChIKey

ZGPBSGUWDSIJGO-UHFFFAOYSA-N

Compound name

4-(difluoromethyl)oxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 164.0285 Da
Monoisotopic Mass: 0.6
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]+	165.03578	126.7
[M+Na]+	187.01772	134.6
[M-H]-	163.02122	128.4
[M+NH4]+	182.06232	146.0
[M+K]+	202.99166	134.9
[M+H-H2O]+	147.02576	120.1
[M+HCOO]-	209.02670	144.9
[M+CH3COO]-	223.04235	176.3
[M+Na-2H]-	185.00317	130.9
[M]+	164.02795	122.6
[M]-	164.02905	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe