CID 12990481

26002-48-2

Structural Information

Molecular Formula

C₁₁H₁₁F₃O₃

SMILES

CC(C)(C(=O)O)OC1=CC=C(C=C1)C(F)(F)F

InChI

InChI=1S/C11H11F3O3/c1-10(2,9(15)16)17-8-5-3-7(4-6-8)11(12,13)14/h3-6H,1-2H3,(H,15,16)

InChIKey

PYSRGMCGNCBXSF-UHFFFAOYSA-N

Compound name

2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 248.06602 Da
Monoisotopic Mass: 2.8
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]+	249.07330	149.1
[M+Na]+	271.05524	157.1
[M-H]-	247.05874	147.8
[M+NH4]+	266.09984	165.7
[M+K]+	287.02918	155.0
[M+H-H2O]+	231.06328	141.6
[M+HCOO]-	293.06422	165.0
[M+CH3COO]-	307.07987	190.3
[M+Na-2H]-	269.04069	153.8
[M]+	248.06547	146.5
[M]-	248.06657	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe