CID 113212

Disulfone, dihexyl

Structural Information

Molecular Formula

C₁₂H₂₆O₄S₂

SMILES

CCCCCCS(=O)(=O)S(=O)(=O)CCCCCC

InChI

InChI=1S/C12H26O4S2/c1-3-5-7-9-11-17(13,14)18(15,16)12-10-8-6-4-2/h3-12H2,1-2H3

InChIKey

BLSCDQQJQHAYRZ-UHFFFAOYSA-N

Compound name

1-hexylsulfonylsulfonylhexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 298.12726 Da
Monoisotopic Mass: 3.8
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]+	299.13454	169.6
[M+Na]+	321.11648	175.0
[M-H]-	297.11998	168.6
[M+NH4]+	316.16108	185.3
[M+K]+	337.09042	170.5
[M+H-H2O]+	281.12452	163.7
[M+HCOO]-	343.12546	178.8
[M+CH3COO]-	357.14111	198.9
[M+Na-2H]-	319.10193	169.9
[M]+	298.12671	177.4
[M]-	298.12781	177.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe