CID 3113012

36715-85-2

Structural Information

Molecular Formula

C₁₁H₁₄O₅S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCS(=O)(=O)C2

InChI

InChI=1S/C11H14O5S2/c1-9-2-4-11(5-3-9)18(14,15)16-10-6-7-17(12,13)8-10/h2-5,10H,6-8H2,1H3

InChIKey

HPFWDJBLUMEKKP-UHFFFAOYSA-N

Compound name

(1,1-dioxothiolan-3-yl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.02826 Da
Monoisotopic Mass: 1.1
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]+	291.03554	162.1
[M+Na]+	313.01748	171.4
[M-H]-	289.02098	168.9
[M+NH4]+	308.06208	181.9
[M+K]+	328.99142	167.8
[M+H-H2O]+	273.02552	157.7
[M+HCOO]-	335.02646	174.9
[M+CH3COO]-	349.04211	191.5
[M+Na-2H]-	311.00293	164.5
[M]+	290.02771	166.6
[M]-	290.02881	166.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.