CID 165596736

2385575-33-5

Structural Information

Molecular Formula

C₈H₁₂F₂O₂

SMILES

C1CC(CCC1C(=O)O)(CF)F

InChI

InChI=1S/C8H12F2O2/c9-5-8(10)3-1-6(2-4-8)7(11)12/h6H,1-5H2,(H,11,12)

InChIKey

YDDKIDMQLJQTLF-UHFFFAOYSA-N

Compound name

4-fluoro-4-(fluoromethyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.08054 Da
Monoisotopic Mass: 1.5
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]+	179.087816	135.6
[M+Na]+	201.069758	141.8
[M-H]-	177.073264	134.8
[M+NH4]+	196.114363	156.7
[M+K]+	217.043698	140.2
[M+H-H2O]+	161.077800	129.6
[M+HCOO]-	223.078741	152.1
[M+CH3COO]-	237.094391	176.9
[M+Na-2H]-	199.055206	138.9
[M]+	178.07999142	128.8
[M]-	178.08108858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.