CID 5311799

55601-02-0

Structural Information

Molecular Formula

C₄H₆F₃NO₂

SMILES

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

InChI

InChI=1S/C4H6F3NO2/c1-3(8,2(9)10)4(5,6)7/h8H2,1H3,(H,9,10)

InChIKey

JBQBFDPQDFDHEC-UHFFFAOYSA-N

Compound name

2-amino-3,3,3-trifluoro-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 63
Patents: 157.03506 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]+	158.042336	125.9
[M+Na]+	180.024278	133.7
[M-H]-	156.027784	120.9
[M+NH4]+	175.068883	145.5
[M+K]+	195.998218	132.9
[M+H-H2O]+	140.032320	119.9
[M+HCOO]-	202.033261	142.6
[M+CH3COO]-	216.048911	174.9
[M+Na-2H]-	178.009726	131.1
[M]+	157.03451142	119.2
[M]-	157.03560858	119.2

Literature stripe

literature stripe

Patent stripe

patents stripe