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]+ 149.04532 116.4
[M+Na]+ 171.02726 120.3
[M-H]- 147.03076 113.5
[M+NH4]+ 166.07186 141.5
[M+K]+ 187.00120 109.3
[M+H-H2O]+ 131.03530 119.1
[M+HCOO]- 193.03624 119.3
[M+CH3COO]- 207.05189 166.1
[M+Na-2H]- 169.01271 130.6
[M]+ 148.03749 115.8
[M]- 148.03859 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.