CID 3076042

5-methyl bis-thiololactone

Structural Information

Molecular Formula
C9H10O2S2
SMILES
CC1CC2C3C(C1SC3=O)C(=O)S2
InChI
InChI=1S/C9H10O2S2/c1-3-2-4-5-6(9(11)12-4)7(3)13-8(5)10/h3-7H,2H2,1H3
InChIKey
HPOOCASOSDTFSM-UHFFFAOYSA-N
Compound name
2-methyl-5,10-dithiatricyclo[5.3.0.04,8]decane-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.01222 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01950 144.5
[M+Na]+ 237.00144 154.3
[M-H]- 213.00494 148.9
[M+NH4]+ 232.04604 170.5
[M+K]+ 252.97538 151.2
[M+H-H2O]+ 197.00948 142.5
[M+HCOO]- 259.01042 153.9
[M+CH3COO]- 273.02607 157.7
[M+Na-2H]- 234.98689 143.1
[M]+ 214.01167 147.1
[M]- 214.01277 147.1
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.