CID 120313

Dtxsid00985267

Structural Information

Molecular Formula

C₇H₉NO₄S₂

SMILES

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

InChI

InChI=1S/C7H9NO4S2/c1-13(9,10)6-2-4-7(5-3-6)14(8,11)12/h2-5H,1H3,(H2,8,11,12)

InChIKey

OXLLOGLZHQOVJQ-UHFFFAOYSA-N

Compound name

4-methylsulfonylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 48
Patents: 234.9973 Da
Monoisotopic Mass: -0.3
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]+	236.004576	147.3
[M+Na]+	257.986518	156.3
[M-H]-	233.990024	150.5
[M+NH4]+	253.031123	164.8
[M+K]+	273.960458	151.8
[M+H-H2O]+	217.994560	141.6
[M+HCOO]-	279.995501	160.0
[M+CH3COO]-	294.011151	185.0
[M+Na-2H]-	255.971966	151.6
[M]+	234.99675142	149.4
[M]-	234.99784858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe