CID 2775536

2-methyl-4,4,4-trifluorobutyric acid

Structural Information

Molecular Formula

C₅H₇F₃O₂

SMILES

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

InChI

InChI=1S/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)

InChIKey

OBUKEMPWKGDRJV-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-2-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 279
Patents: 156.03981 Da
Monoisotopic Mass: 1.8
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]+	157.04709	136.0
[M+Na]+	179.02903	142.1
[M+NH4]+	174.07363	140.4
[M+K]+	195.00297	139.4
[M-H]-	155.03253	129.4
[M+Na-2H]-	177.01448	136.3
[M]+	156.03926	134.4
[M]-	156.04036	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe