CID 94515

Ethanol, 2,2'-[methylenebis(sulfonyl)]bis-

Structural Information

Molecular Formula

C₅H₁₂O₆S₂

SMILES

C(CS(=O)(=O)CS(=O)(=O)CCO)O

InChI

InChI=1S/C5H12O6S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h6-7H,1-5H2

InChIKey

FBKUSAIWUANQNH-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethylsulfonylmethylsulfonyl)ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 37
Patents: 232.00754 Da
Monoisotopic Mass: -2.3
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]+	233.014816	147.0
[M+Na]+	254.996758	153.7
[M-H]-	231.000264	144.0
[M+NH4]+	250.041363	163.3
[M+K]+	270.970698	149.8
[M+H-H2O]+	215.004800	142.2
[M+HCOO]-	277.005741	155.7
[M+CH3COO]-	291.021391	177.5
[M+Na-2H]-	252.982206	150.1
[M]+	232.00699142	151.1
[M]-	232.00808858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe