CID 24707195

914636-53-6

Structural Information

Molecular Formula

C₁₀H₉F₃O₃

SMILES

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

InChI

InChI=1S/C10H9F3O3/c11-10(12,13)16-8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)

InChIKey

HPWALWHGHCTMBT-UHFFFAOYSA-N

Compound name

3-[2-(trifluoromethoxy)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 234.05038 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]+	235.05766	145.2
[M+Na]+	257.03960	153.2
[M-H]-	233.04310	143.7
[M+NH4]+	252.08420	162.3
[M+K]+	273.01354	150.8
[M+H-H2O]+	217.04764	137.2
[M+HCOO]-	279.04858	163.0
[M+CH3COO]-	293.06423	186.8
[M+Na-2H]-	255.02505	149.4
[M]+	234.04983	142.8
[M]-	234.05093	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe