CID 15244

1547-36-0

Structural Information

Molecular Formula

C₅H₄F₆O₃

SMILES

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

InChI

InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)

InChIKey

NOHJBOWARMTILE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 146
Patents: 226.00647 Da
Monoisotopic Mass: 1.1
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]+	227.01375	163.6
[M+Na]+	248.99569	165.6
[M+NH4]+	244.04029	164.0
[M+K]+	264.96963	164.1
[M-H]-	224.99919	153.3
[M+Na-2H]-	246.98114	160.7
[M]+	226.00592	160.4
[M]-	226.00702	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe