CID 99795

3-methylsulfonyloxybutyl methanesulfonate

Structural Information

Molecular Formula

C₆H₁₄O₆S₂

SMILES

CC(CCOS(=O)(=O)C)OS(=O)(=O)C

InChI

InChI=1S/C6H14O6S2/c1-6(12-14(3,9)10)4-5-11-13(2,7)8/h6H,4-5H2,1-3H3

InChIKey

SCXGDEPESDDDLL-UHFFFAOYSA-N

Compound name

3-methylsulfonyloxybutyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 222
Patents: 246.02318 Da
Monoisotopic Mass: -0.1
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]+	247.03046	150.0
[M+Na]+	269.01240	157.0
[M-H]-	245.01590	149.9
[M+NH4]+	264.05700	167.2
[M+K]+	284.98634	155.3
[M+H-H2O]+	229.02044	144.8
[M+HCOO]-	291.02138	160.4
[M+CH3COO]-	305.03703	186.1
[M+Na-2H]-	266.99785	152.7
[M]+	246.02263	157.7
[M]-	246.02373	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe