CID 4379

46376-16-3

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

CN(CC(=O)O)S(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)

InChIKey

XQGWHYCLQRSQSQ-UHFFFAOYSA-N

Compound name

2-[benzenesulfonyl(methyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 42
Patents: 229.04088 Da
Monoisotopic Mass: 0.7
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]+	230.04816	147.5
[M+Na]+	252.03010	156.6
[M+NH4]+	247.07470	153.8
[M+K]+	268.00404	151.6
[M-H]-	228.03360	147.3
[M+Na-2H]-	250.01555	152.2
[M]+	229.04033	148.9
[M]-	229.04143	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe