CID 64640966

1,1-diethoxy-2-methanesulfinylethane

Structural Information

Molecular Formula

C₇H₁₆O₃S

SMILES

CCOC(CS(=O)C)OCC

InChI

InChI=1S/C7H16O3S/c1-4-9-7(10-5-2)6-11(3)8/h7H,4-6H2,1-3H3

InChIKey

XCTUBEXTFKGDFL-UHFFFAOYSA-N

Compound name

1,1-diethoxy-2-methylsulfinylethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.08202 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]+	181.08930	138.7
[M+Na]+	203.07124	145.0
[M-H]-	179.07474	139.0
[M+NH4]+	198.11584	159.2
[M+K]+	219.04518	145.2
[M+H-H2O]+	163.07928	133.5
[M+HCOO]-	225.08022	155.5
[M+CH3COO]-	239.09587	180.8
[M+Na-2H]-	201.05669	139.5
[M]+	180.08147	144.8
[M]-	180.08257	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.