CID 2782190

17327-33-2

Structural Information

Molecular Formula

C₅H₄F₆O₂

SMILES

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

InChI

InChI=1S/C5H4F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h2H,1H2,(H,12,13)

InChIKey

BXOJQJKUSQRUKV-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 119
Patents: 210.01155 Da
Monoisotopic Mass: 2.2
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	133.5
[M+Na]+	233.00077	141.8
[M-H]-	209.00427	125.2
[M+NH4]+	228.04537	151.3
[M+K]+	248.97471	140.5
[M+H-H2O]+	193.00881	125.1
[M+HCOO]-	255.00975	145.4
[M+CH3COO]-	269.02540	182.7
[M+Na-2H]-	230.98622	136.2
[M]+	210.01100	124.3
[M]-	210.01210	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe