CID 165667565

2728257-83-6

Structural Information

Molecular Formula

C₁₃H₁₁F₃O₃

SMILES

C1C2C(C1(CO2)C3=CC=C(C=C3)C(F)(F)F)C(=O)O

InChI

InChI=1S/C13H11F3O3/c14-13(15,16)8-3-1-7(2-4-8)12-5-9(19-6-12)10(12)11(17)18/h1-4,9-10H,5-6H2,(H,17,18)

InChIKey

XULQDDUFPUQNLZ-UHFFFAOYSA-N

Compound name

4-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.06604 Da
Monoisotopic Mass: 2.2
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]+	273.073316	162.2
[M+Na]+	295.055258	169.3
[M-H]-	271.058764	162.8
[M+NH4]+	290.099863	179.3
[M+K]+	311.029198	169.6
[M+H-H2O]+	255.063300	153.6
[M+HCOO]-	317.064241	173.6
[M+CH3COO]-	331.079891	198.3
[M+Na-2H]-	293.040706	167.4
[M]+	272.06549142	172.2
[M]-	272.06658858	172.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.