CID 117443861

2173998-77-9

Structural Information

Molecular Formula

C₁₀H₁₂FNO₅S

SMILES

CS(=O)(=O)C1=C(C=CC(=C1F)CC(C(=O)O)N)O

InChI

InChI=1S/C10H12FNO5S/c1-18(16,17)9-7(13)3-2-5(8(9)11)4-6(12)10(14)15/h2-3,6,13H,4,12H2,1H3,(H,14,15)

InChIKey

XJILOIDRWKWJQU-UHFFFAOYSA-N

Compound name

2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.04202 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]+	278.049296	155.1
[M+Na]+	300.031238	162.5
[M-H]-	276.034744	154.6
[M+NH4]+	295.075843	169.5
[M+K]+	316.005178	159.1
[M+H-H2O]+	260.039280	148.6
[M+HCOO]-	322.040221	168.0
[M+CH3COO]-	336.055871	194.2
[M+Na-2H]-	298.016686	154.5
[M]+	277.04147142	155.1
[M]-	277.04256858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.