CID 46737488

916420-40-1

Structural Information

Molecular Formula

C₁₀H₈F₄O₂

SMILES

C1=CC(=C(C=C1CCC(=O)O)F)C(F)(F)F

InChI

InChI=1S/C10H8F4O2/c11-8-5-6(2-4-9(15)16)1-3-7(8)10(12,13)14/h1,3,5H,2,4H2,(H,15,16)

InChIKey

MZAXOCZCRTUISW-UHFFFAOYSA-N

Compound name

3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 236.04604 Da
Monoisotopic Mass: 2.7
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]+	237.05332	144.3
[M+Na]+	259.03526	153.4
[M-H]-	235.03876	141.8
[M+NH4]+	254.07986	161.6
[M+K]+	275.00920	150.0
[M+H-H2O]+	219.04330	135.8
[M+HCOO]-	281.04424	160.8
[M+CH3COO]-	295.05989	188.8
[M+Na-2H]-	257.02071	147.2
[M]+	236.04549	139.6
[M]-	236.04659	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe