CID 139595159

Ns00052644

Structural Information

Molecular Formula

C₁₁H₁₂FNO₃

SMILES

CC(=O)N[C@@](CC1=CC=CC=C1)(C(=O)O)F

InChI

InChI=1S/C11H12FNO3/c1-8(14)13-11(12,10(15)16)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1

InChIKey

GWCCJBOGDOWPLW-NSHDSACASA-N

Compound name

(2R)-2-acetamido-2-fluoro-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.08012 Da
Monoisotopic Mass: 1.4
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]+	226.087396	147.5
[M+Na]+	248.069338	153.2
[M-H]-	224.072844	148.3
[M+NH4]+	243.113943	164.3
[M+K]+	264.043278	151.3
[M+H-H2O]+	208.077380	140.8
[M+HCOO]-	270.078321	167.4
[M+CH3COO]-	284.093971	188.0
[M+Na-2H]-	246.054786	152.2
[M]+	225.07957142	145.4
[M]-	225.08066858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.