CID 462911

Nsc661126

Structural Information

Molecular Formula

C₉H₁₄O₆S₂

SMILES

CC(=O)OCC1(CSS(=O)(=O)C1)COC(=O)C

InChI

InChI=1S/C9H14O6S2/c1-7(10)14-3-9(4-15-8(2)11)5-16-17(12,13)6-9/h3-6H2,1-2H3

InChIKey

WGZJVFYYPMWATG-UHFFFAOYSA-N

Compound name

[4-(acetyloxymethyl)-1,1-dioxodithiolan-4-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 282.0232 Da
Monoisotopic Mass: -0.3
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]+	283.03048	156.9
[M+Na]+	305.01242	164.0
[M-H]-	281.01592	159.6
[M+NH4]+	300.05702	178.3
[M+K]+	320.98636	162.7
[M+H-H2O]+	265.02046	154.1
[M+HCOO]-	327.02140	167.9
[M+CH3COO]-	341.03705	190.4
[M+Na-2H]-	302.99787	158.0
[M]+	282.02265	163.7
[M]-	282.02375	163.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.