CID 561408

39582-96-2

Structural Information

Molecular Formula

C₁₁H₁₂O₅S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CS(=O)(=O)C=C2

InChI

InChI=1S/C11H12O5S2/c1-9-2-4-11(5-3-9)18(14,15)16-10-6-7-17(12,13)8-10/h2-7,10H,8H2,1H3

InChIKey

SAYGBRLGVYMXRN-UHFFFAOYSA-N

Compound name

(1,1-dioxo-2,3-dihydrothiophen-3-yl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 288.0126 Da
Monoisotopic Mass: 1.0
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]+	289.019876	161.2
[M+Na]+	311.001818	171.6
[M-H]-	287.005324	168.5
[M+NH4]+	306.046423	181.2
[M+K]+	326.975758	167.7
[M+H-H2O]+	271.009860	156.7
[M+HCOO]-	333.010801	175.5
[M+CH3COO]-	347.026451	191.1
[M+Na-2H]-	308.987266	164.4
[M]+	288.01205142	167.0
[M]-	288.01314858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe