CID 52333029

143589-58-6

Structural Information

Molecular Formula

C₁₂H₁₁F₃O₂

SMILES

C1C(CC1C(=O)O)C2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C12H11F3O2/c13-12(14,15)10-3-1-7(2-4-10)8-5-9(6-8)11(16)17/h1-4,8-9H,5-6H2,(H,16,17)

InChIKey

FAIXZJSJPCRBSS-UHFFFAOYSA-N

Compound name

3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.07112 Da
Monoisotopic Mass: 2.9
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]+	245.078396	149.8
[M+Na]+	267.060338	156.3
[M-H]-	243.063844	151.4
[M+NH4]+	262.104943	160.1
[M+K]+	283.034278	155.9
[M+H-H2O]+	227.068380	136.5
[M+HCOO]-	289.069321	165.0
[M+CH3COO]-	303.084971	193.2
[M+Na-2H]-	265.045786	151.7
[M]+	244.07057142	152.9
[M]-	244.07166858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.