CID 2736186

2,2-bis(trifluoromethyl)propionic acid

Structural Information

Molecular Formula

C₅H₄F₆O₂

SMILES

CC(C(=O)O)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C5H4F6O2/c1-3(2(12)13,4(6,7)8)5(9,10)11/h1H3,(H,12,13)

InChIKey

OIUKKVROQZMVDV-UHFFFAOYSA-N

Compound name

3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 969
Patents: 210.01155 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]+	211.01883	162.5
[M+Na]+	233.00077	165.2
[M+NH4]+	228.04537	163.5
[M+K]+	248.97471	163.1
[M-H]-	209.00427	152.9
[M+Na-2H]-	230.98622	160.3
[M]+	210.01100	159.6
[M]-	210.01210	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe