CID 53752828

849669-20-1

Structural Information

Molecular Formula

C₇H₁₀F₂O₂

SMILES

C1CC(CC(C1)(F)F)C(=O)O

InChI

InChI=1S/C7H10F2O2/c8-7(9)3-1-2-5(4-7)6(10)11/h5H,1-4H2,(H,10,11)

InChIKey

GSVZSOJKYXYXAX-UHFFFAOYSA-N

Compound name

3,3-difluorocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 164.06488 Da
Monoisotopic Mass: 1.6
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]+	165.07216	131.0
[M+Na]+	187.05410	137.6
[M-H]-	163.05760	130.4
[M+NH4]+	182.09870	152.7
[M+K]+	203.02804	136.3
[M+H-H2O]+	147.06214	125.2
[M+HCOO]-	209.06308	147.8
[M+CH3COO]-	223.07873	173.9
[M+Na-2H]-	185.03955	134.8
[M]+	164.06433	123.8
[M]-	164.06543	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe