CID 57429867

2,2-difluoro-2-(oxan-4-yl)acetic acid

Structural Information

Molecular Formula

C₇H₁₀F₂O₃

SMILES

C1COCCC1C(C(=O)O)(F)F

InChI

InChI=1S/C7H10F2O3/c8-7(9,6(10)11)5-1-3-12-4-2-5/h5H,1-4H2,(H,10,11)

InChIKey

KSQYYBYUWBXIBC-UHFFFAOYSA-N

Compound name

2,2-difluoro-2-(oxan-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 180.0598 Da
Monoisotopic Mass: 1.1
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]+	181.06708	139.9
[M+Na]+	203.04902	147.2
[M+NH4]+	198.09362	145.6
[M+K]+	219.02296	144.1
[M-H]-	179.05252	137.7
[M+Na-2H]-	201.03447	141.6
[M]+	180.05925	139.8
[M]-	180.06035	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe