CID 1476637

144789-75-3

Structural Information

Molecular Formula

C₉H₈F₃NO₂

SMILES

C1=CC(=CC=C1[C@@H](C(=O)O)N)C(F)(F)F

InChI

InChI=1S/C9H8F3NO2/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1

InChIKey

FANMQHUKZBBELZ-ZETCQYMHSA-N

Compound name

(2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 220
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	147.0
[M+Na]+	242.03994	153.9
[M+NH4]+	237.08454	151.3
[M+K]+	258.01388	150.9
[M-H]-	218.04344	142.9
[M+Na-2H]-	240.02539	149.5
[M]+	219.05017	146.3
[M]-	219.05127	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe