CID 19908476

902837-63-2

Structural Information

Molecular Formula

C₁₀H₉F₃O₃

SMILES

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

InChI

InChI=1S/C10H9F3O3/c1-6(9(14)15)7-2-4-8(5-3-7)16-10(11,12)13/h2-6H,1H3,(H,14,15)

InChIKey

BEBMIASBVSVAQI-UHFFFAOYSA-N

Compound name

2-[4-(trifluoromethoxy)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 234.05038 Da
Monoisotopic Mass: 3.1
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]+	235.05766	144.8
[M+Na]+	257.03960	152.6
[M-H]-	233.04310	143.4
[M+NH4]+	252.08420	161.9
[M+K]+	273.01354	150.7
[M+H-H2O]+	217.04764	137.0
[M+HCOO]-	279.04858	161.7
[M+CH3COO]-	293.06423	187.7
[M+Na-2H]-	255.02505	147.9
[M]+	234.04983	141.8
[M]-	234.05093	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe