CID 2777627

2-(trifluoromethyl)-dl-phenylglycine

Structural Information

Molecular Formula

C₉H₈F₃NO₂

SMILES

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

InChI

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

InChIKey

WSMXFJGWNKBPHC-UHFFFAOYSA-N

Compound name

2-amino-2-[2-(trifluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 105
Patents: 219.05072 Da
Monoisotopic Mass: -0.8
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	142.0
[M+Na]+	242.03994	149.3
[M-H]-	218.04344	140.1
[M+NH4]+	237.08454	159.0
[M+K]+	258.01388	146.7
[M+H-H2O]+	202.04798	134.0
[M+HCOO]-	264.04892	159.3
[M+CH3COO]-	278.06457	187.0
[M+Na-2H]-	240.02539	144.6
[M]+	219.05017	135.3
[M]-	219.05127	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe