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

46
Patents

183.9864 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.993676 128.8
[M+Na]+ 206.975618 137.8
[M-H]- 182.979124 132.2
[M+NH4]+ 202.020223 152.5
[M+K]+ 222.949558 135.5
[M+H-H2O]+ 166.983660 125.8
[M+HCOO]- 228.984601 140.8
[M+CH3COO]- 243.000251 171.8
[M+Na-2H]- 204.961066 134.2
[M]+ 183.98585142 130.0
[M]- 183.98694858 130.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe