CID 127018550

1876034-98-8

Structural Information

Molecular Formula

C₁₀H₉F₃O₂

SMILES

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

InChI

InChI=1S/C10H9F3O2/c1-2-6(10(14)15)5-3-7(11)9(13)8(12)4-5/h3-4,6H,2H2,1H3,(H,14,15)

InChIKey

LIDZBQHINUGCNK-UHFFFAOYSA-N

Compound name

2-(3,4,5-trifluorophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 218.05547 Da
Monoisotopic Mass: 2.6
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]+	219.06275	140.7
[M+Na]+	241.04469	149.9
[M-H]-	217.04819	139.7
[M+NH4]+	236.08929	158.9
[M+K]+	257.01863	147.0
[M+H-H2O]+	201.05273	132.9
[M+HCOO]-	263.05367	158.8
[M+CH3COO]-	277.06932	188.4
[M+Na-2H]-	239.03014	141.5
[M]+	218.05492	137.6
[M]-	218.05602	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe