CID 2777961

3,4,5-trifluorophenylalanine

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: 344
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	141.6
[M+Na]+	242.03994	150.3
[M-H]-	218.04344	140.1
[M+NH4]+	237.08454	159.1
[M+K]+	258.01388	147.2
[M+H-H2O]+	202.04798	133.5
[M+HCOO]-	264.04892	160.4
[M+CH3COO]-	278.06457	189.8
[M+Na-2H]-	240.02539	142.0
[M]+	219.05017	136.3
[M]-	219.05127	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe