CID 2733098

350-09-4

Structural Information

Molecular Formula

C₁₁H₁₀F₃NO₃

SMILES

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

InChI

InChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m0/s1

InChIKey

WVHMOENDFIKQBZ-QMMMGPOBSA-N

Compound name

(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 261.06128 Da
Monoisotopic Mass: 1.7
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]+	262.06856	152.8
[M+Na]+	284.05050	158.4
[M-H]-	260.05400	150.8
[M+NH4]+	279.09510	167.9
[M+K]+	300.02444	156.1
[M+H-H2O]+	244.05854	144.2
[M+HCOO]-	306.05948	169.5
[M+CH3COO]-	320.07513	193.8
[M+Na-2H]-	282.03595	155.1
[M]+	261.06073	147.5
[M]-	261.06183	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe