CID 136168

338-03-4

Structural Information

Molecular Formula

C₅H₇F₃O₃

SMILES

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

InChI

InChI=1S/C5H7F3O3/c1-4(11,2-3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)

InChIKey

JCJGOWYCFRASTM-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 184
Patents: 172.03473 Da
Monoisotopic Mass: 0.4
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]+	173.04201	129.5
[M+Na]+	195.02395	137.3
[M-H]-	171.02745	123.6
[M+NH4]+	190.06855	148.4
[M+K]+	210.99789	136.4
[M+H-H2O]+	155.03199	123.9
[M+HCOO]-	217.03293	144.3
[M+CH3COO]-	231.04858	173.1
[M+Na-2H]-	193.00940	134.7
[M]+	172.03418	124.6
[M]-	172.03528	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe