CID 10057937

939399-07-2

Structural Information

Molecular Formula

C₆H₉F₃O₂

SMILES

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

InChI

InChI=1S/C6H9F3O2/c1-5(2,4(10)11)3-6(7,8)9/h3H2,1-2H3,(H,10,11)

InChIKey

GCPLLNZGWOPZLF-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-2,2-dimethylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 170.05547 Da
Monoisotopic Mass: 2.1
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]+	171.06275	130.5
[M+Na]+	193.04469	138.5
[M-H]-	169.04819	126.0
[M+NH4]+	188.08929	150.4
[M+K]+	209.01863	137.7
[M+H-H2O]+	153.05273	124.8
[M+HCOO]-	215.05367	146.3
[M+CH3COO]-	229.06932	176.7
[M+Na-2H]-	191.03014	135.7
[M]+	170.05492	126.6
[M]-	170.05602	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe