CID 22732325

263400-88-0

Structural Information

Molecular Formula

C₁₁H₁₆O₅S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCS(=O)(=O)C

InChI

InChI=1S/C11H16O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4-7H,3,8-9H2,1-2H3

InChIKey

AXUFUWARAAYMCG-UHFFFAOYSA-N

Compound name

3-methylsulfonylpropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 444
Patents: 292.0439 Da
Monoisotopic Mass: 1.2
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]+	293.05118	166.3
[M+Na]+	315.03312	175.6
[M+NH4]+	310.07772	172.1
[M+K]+	331.00706	168.0
[M-H]-	291.03662	165.1
[M+Na-2H]-	313.01857	169.4
[M]+	292.04335	168.1
[M]-	292.04445	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe