CID 85954

16063-80-2

Structural Information

Molecular Formula

C₅H₅F₆NO₂

SMILES

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

InChI

InChI=1S/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14)

InChIKey

KRNSHCKTGFAMPQ-UHFFFAOYSA-N

Compound name

2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 226
Patents: 225.02245 Da
Monoisotopic Mass: -0.9
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]+	226.02973	137.4
[M+Na]+	248.01167	144.5
[M-H]-	224.01517	128.5
[M+NH4]+	243.05627	153.8
[M+K]+	263.98561	143.4
[M+H-H2O]+	208.01971	128.5
[M+HCOO]-	270.02065	148.6
[M+CH3COO]-	284.03630	187.8
[M+Na-2H]-	245.99712	138.0
[M]+	225.02190	125.6
[M]-	225.02300	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe