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: 86
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	160.8
[M+Na]+	233.00077	163.4
[M+NH4]+	228.04537	161.9
[M+K]+	248.97471	161.2
[M-H]-	209.00427	151.4
[M+Na-2H]-	230.98622	158.4
[M]+	210.01100	157.9
[M]-	210.01210	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe