CID 462909

Nsc660167

Structural Information

Molecular Formula

C₉H₁₄O₄S₂

SMILES

CC(=O)OCC1(CSSC1)COC(=O)C

InChI

InChI=1S/C9H14O4S2/c1-7(10)12-3-9(4-13-8(2)11)5-14-15-6-9/h3-6H2,1-2H3

InChIKey

ZQZQOINCHQMTFK-UHFFFAOYSA-N

Compound name

[4-(acetyloxymethyl)dithiolan-4-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.03336 Da
Monoisotopic Mass: 0.6
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]+	251.04064	155.3
[M+Na]+	273.02258	161.1
[M-H]-	249.02608	157.9
[M+NH4]+	268.06718	176.3
[M+K]+	288.99652	159.7
[M+H-H2O]+	233.03062	151.0
[M+HCOO]-	295.03156	165.7
[M+CH3COO]-	309.04721	186.9
[M+Na-2H]-	271.00803	154.0
[M]+	250.03281	159.7
[M]-	250.03391	159.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.