CID 2777961

261952-26-5

Structural Information

Molecular Formula

C₉H₈F₃NO₂

SMILES

C1=C(C=C(C(=C1F)F)F)CC(C(=O)O)N

InChI

InChI=1S/C9H8F3NO2/c10-5-1-4(2-6(11)8(5)12)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)

InChIKey

SFKCVRLOYOHGFK-UHFFFAOYSA-N

Compound name

2-amino-3-(3,4,5-trifluorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 339
Patents: 219.05072 Da
Monoisotopic Mass: -1.1
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]+	220.05800	147.5
[M+Na]+	242.03994	155.2
[M+NH4]+	237.08454	152.0
[M+K]+	258.01388	151.5
[M-H]-	218.04344	144.0
[M+Na-2H]-	240.02539	149.6
[M]+	219.05017	147.0
[M]-	219.05127	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe