CID 462910

Nsc661754

Structural Information

Molecular Formula

C₉H₁₄O₅S₂

SMILES

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

InChI

InChI=1S/C9H14O5S2/c1-7(10)13-3-9(4-14-8(2)11)5-15-16(12)6-9/h3-6H2,1-2H3

InChIKey

HJCSGUIXLJKZOM-UHFFFAOYSA-N

Compound name

[4-(acetyloxymethyl)-1-oxodithiolan-4-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.02826 Da
Monoisotopic Mass: -0.5
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]+	267.03554	156.7
[M+Na]+	289.01748	163.2
[M-H]-	265.02098	159.6
[M+NH4]+	284.06208	177.2
[M+K]+	304.99142	161.7
[M+H-H2O]+	249.02552	152.7
[M+HCOO]-	311.02646	167.4
[M+CH3COO]-	325.04211	189.4
[M+Na-2H]-	287.00293	155.3
[M]+	266.02771	162.2
[M]-	266.02881	162.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.