CID 24703017

2-amino-2-(4-methanesulfonylphenyl)propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

CC(C1=CC=C(C=C1)S(=O)(=O)C)(C(=O)O)N

InChI

InChI=1S/C10H13NO4S/c1-10(11,9(12)13)7-3-5-8(6-4-7)16(2,14)15/h3-6H,11H2,1-2H3,(H,12,13)

InChIKey

OXYKPEXSYCFJGQ-UHFFFAOYSA-N

Compound name

2-amino-2-(4-methylsulfonylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.05653 Da
Monoisotopic Mass: -2.3
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]+	244.063806	151.0
[M+Na]+	266.045748	158.2
[M-H]-	242.049254	153.1
[M+NH4]+	261.090353	167.5
[M+K]+	282.019688	155.4
[M+H-H2O]+	226.053790	145.6
[M+HCOO]-	288.054731	166.0
[M+CH3COO]-	302.070381	188.4
[M+Na-2H]-	264.031196	154.6
[M]+	243.05598142	152.0
[M]-	243.05707858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.