CID 117794

1,3-dithiane 1,1,3,3-tetraoxide

Structural Information

Molecular Formula

C₄H₈O₄S₂

SMILES

C1CS(=O)(=O)CS(=O)(=O)C1

InChI

InChI=1S/C4H8O4S2/c5-9(6)2-1-3-10(7,8)4-9/h1-4H2

InChIKey

YIMCEGNLWJUWNH-UHFFFAOYSA-N

Compound name

1,3-dithiane 1,1,3,3-tetraoxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 183.9864 Da
Monoisotopic Mass: -0.8
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]+	184.99368	128.8
[M+Na]+	206.97562	137.8
[M-H]-	182.97912	132.2
[M+NH4]+	202.02022	152.5
[M+K]+	222.94956	135.5
[M+H-H2O]+	166.98366	125.8
[M+HCOO]-	228.98460	140.8
[M+CH3COO]-	243.00025	171.8
[M+Na-2H]-	204.96107	134.2
[M]+	183.98585	130.0
[M]-	183.98695	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe