CID 20539748

2-(trifluoromethyl)pentanoic acid

Structural Information

Molecular Formula

C₆H₉F₃O₂

SMILES

CCCC(C(=O)O)C(F)(F)F

InChI

InChI=1S/C6H9F3O2/c1-2-3-4(5(10)11)6(7,8)9/h4H,2-3H2,1H3,(H,10,11)

InChIKey

XQQYATDPOXGADN-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 170.05547 Da
Monoisotopic Mass: 2.3
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]+	171.06275	140.1
[M+Na]+	193.04469	146.0
[M+NH4]+	188.08929	144.3
[M+K]+	209.01863	143.1
[M-H]-	169.04819	133.5
[M+Na-2H]-	191.03014	140.1
[M]+	170.05492	138.5
[M]-	170.05602	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe