CID 9835948

289686-70-0

Structural Information

Molecular Formula

C₁₂H₁₀F₆O₂

SMILES

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

InChI

InChI=1S/C12H10F6O2/c1-10(2,9(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5H,1-2H3,(H,19,20)

InChIKey

ORLKRFYFNMCQIG-UHFFFAOYSA-N

Compound name

2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 184
Patents: 300.0585 Da
Monoisotopic Mass: 4.1
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]+	301.06578	158.1
[M+Na]+	323.04772	167.3
[M-H]-	299.05122	153.3
[M+NH4]+	318.09232	172.8
[M+K]+	339.02166	163.7
[M+H-H2O]+	283.05576	148.6
[M+HCOO]-	345.05670	168.6
[M+CH3COO]-	359.07235	201.0
[M+Na-2H]-	321.03317	160.7
[M]+	300.05795	150.1
[M]-	300.05905	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe