CID 61496860

610791-42-9

Structural Information

Molecular Formula

C₁₂H₁₂F₂O₂

SMILES

C1CCC(C1)(C2=CC(=CC(=C2)F)F)C(=O)O

InChI

InChI=1S/C12H12F2O2/c13-9-5-8(6-10(14)7-9)12(11(15)16)3-1-2-4-12/h5-7H,1-4H2,(H,15,16)

InChIKey

LYNZEVPXFDEQTD-UHFFFAOYSA-N

Compound name

1-(3,5-difluorophenyl)cyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 226.08054 Da
Monoisotopic Mass: 3.0
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]+	227.08782	146.4
[M+Na]+	249.06976	154.3
[M-H]-	225.07326	149.5
[M+NH4]+	244.11436	167.5
[M+K]+	265.04370	150.7
[M+H-H2O]+	209.07780	139.5
[M+HCOO]-	271.07874	165.5
[M+CH3COO]-	285.09439	185.3
[M+Na-2H]-	247.05521	148.1
[M]+	226.07999	141.3
[M]-	226.08109	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe