CID 372718

Nsc648301

Structural Information

Molecular Formula
C6H10O8S2
SMILES
CCOC(=O)C1S(=O)(=O)OCCOS1(=O)=O
InChI
InChI=1S/C6H10O8S2/c1-2-12-5(7)6-15(8,9)13-3-4-14-16(6,10)11/h6H,2-4H2,1H3
InChIKey
JJLHEPUJIWLOHO-UHFFFAOYSA-N
Compound name
ethyl 2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.98172 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.98900 144.4
[M+Na]+ 296.97094 148.7
[M-H]- 272.97444 149.1
[M+NH4]+ 292.01554 159.7
[M+K]+ 312.94488 154.6
[M+H-H2O]+ 256.97898 140.3
[M+HCOO]- 318.97992 153.5
[M+CH3COO]- 332.99557 189.0
[M+Na-2H]- 294.95639 149.4
[M]+ 273.98117 147.3
[M]- 273.98227 147.3
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.