CID 345862

1,4-dithiane, 2,6-dimethyl-, 1,1,4,4-tetraoxide

Structural Information

Molecular Formula
C6H12O4S2
SMILES
CC1CS(=O)(=O)CC(S1(=O)=O)C
InChI
InChI=1S/C6H12O4S2/c1-5-3-11(7,8)4-6(2)12(5,9)10/h5-6H,3-4H2,1-2H3
InChIKey
CFJQMGDGBFDFHE-UHFFFAOYSA-N
Compound name
2,6-dimethyl-1,4-dithiane 1,1,4,4-tetraoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0177 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02498 133.2
[M+Na]+ 235.00692 142.8
[M-H]- 211.01042 136.8
[M+NH4]+ 230.05152 156.4
[M+K]+ 250.98086 140.2
[M+H-H2O]+ 195.01496 130.4
[M+HCOO]- 257.01590 144.4
[M+CH3COO]- 271.03155 180.0
[M+Na-2H]- 232.99237 136.9
[M]+ 212.01715 135.9
[M]- 212.01825 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.