CID 53445124

1389313-41-0

Structural Information

Molecular Formula

C₈H₁₂F₂O₂

SMILES

CC1(CCC(CC1)(F)F)C(=O)O

InChI

InChI=1S/C8H12F2O2/c1-7(6(11)12)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,12)

InChIKey

BKYRECMZIBZSSR-UHFFFAOYSA-N

Compound name

4,4-difluoro-1-methylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 178.08054 Da
Monoisotopic Mass: 2.0
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]+	179.08782	134.4
[M+Na]+	201.06976	141.7
[M-H]-	177.07326	134.1
[M+NH4]+	196.11436	157.7
[M+K]+	217.04370	140.4
[M+H-H2O]+	161.07780	129.5
[M+HCOO]-	223.07874	151.0
[M+CH3COO]-	237.09439	176.7
[M+Na-2H]-	199.05521	139.0
[M]+	178.07999	128.1
[M]-	178.08109	128.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe