CID 82386361

1270324-69-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

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

InChI

InChI=1S/C10H13NO4S/c1-16(14,15)8-4-2-3-7(5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)

InChIKey

QKZNLZTVEVNSPE-UHFFFAOYSA-N

Compound name

2-amino-3-(3-methylsulfonylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 243.05653 Da
Monoisotopic Mass: -2.2
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]+	244.06381	152.1
[M+Na]+	266.04575	160.4
[M+NH4]+	261.09035	157.7
[M+K]+	282.01969	156.0
[M-H]-	242.04925	151.2
[M+Na-2H]-	264.03120	155.2
[M]+	243.05598	153.1
[M]-	243.05708	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe