CID 18179360

856989-36-1

Structural Information

Molecular Formula

C₅H₈F₃NO₂

SMILES

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

InChI

InChI=1S/C5H8F3NO2/c1-4(9,2-3(10)11)5(6,7)8/h2,9H2,1H3,(H,10,11)

InChIKey

JXQZNGJGCYARFA-UHFFFAOYSA-N

Compound name

3-amino-4,4,4-trifluoro-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 171.05072 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]+	172.05800	130.6
[M+Na]+	194.03994	138.0
[M-H]-	170.04344	125.5
[M+NH4]+	189.08454	149.6
[M+K]+	210.01388	137.0
[M+H-H2O]+	154.04798	124.4
[M+HCOO]-	216.04892	146.9
[M+CH3COO]-	230.06457	177.9
[M+Na-2H]-	192.02539	135.3
[M]+	171.05017	124.3
[M]-	171.05127	124.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe