CID 422127

1lambda(4),4lambda(4)-dithiabicyclo(2.2.2)octane

Structural Information

Molecular Formula
C6H12S2
SMILES
C1C[S+]2CC[S+]1CC2
InChI
InChI=1S/C6H12S2/c1-2-8-5-3-7(1)4-6-8/h1-6H2/q+2
InChIKey
PGGPTOJSPHDALQ-UHFFFAOYSA-N
Compound name
1,4-dithioniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

148.03804 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.045316 116.4
[M+Na]+ 171.027258 120.3
[M-H]- 147.030764 113.5
[M+NH4]+ 166.071863 141.5
[M+K]+ 187.001198 109.3
[M+H-H2O]+ 131.035300 119.1
[M+HCOO]- 193.036241 119.3
[M+CH3COO]- 207.051891 166.1
[M+Na-2H]- 169.012706 130.6
[M]+ 148.03749142 115.8
[M]- 148.03858858 115.8
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.