CID 1268083

155894-96-5

Structural Information

Molecular Formula

C₁₀H₈F₃NO₃

SMILES

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

InChI

InChI=1S/C10H8F3NO3/c11-10(12,13)9(17)14-7(8(15)16)6-4-2-1-3-5-6/h1-5,7H,(H,14,17)(H,15,16)/t7-/m0/s1

InChIKey

AFPBGEGBLXHXNY-ZETCQYMHSA-N

Compound name

(2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 247.04562 Da
Monoisotopic Mass: 1.9
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]+	248.052896	148.1
[M+Na]+	270.034838	154.1
[M-H]-	246.038344	146.3
[M+NH4]+	265.079443	163.7
[M+K]+	286.008778	152.0
[M+H-H2O]+	230.042880	139.6
[M+HCOO]-	292.043821	165.1
[M+CH3COO]-	306.059471	190.8
[M+Na-2H]-	268.020286	150.9
[M]+	247.04507142	142.4
[M]-	247.04616858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe