CID 3076044

5-n-butyl bis-thiololactone

Structural Information

Molecular Formula
C12H16O2S2
SMILES
CCCCC1CC2C3C(C1SC3=O)C(=O)S2
InChI
InChI=1S/C12H16O2S2/c1-2-3-4-6-5-7-8-9(12(14)15-7)10(6)16-11(8)13/h6-10H,2-5H2,1H3
InChIKey
KEWZQDHKSMGBCE-UHFFFAOYSA-N
Compound name
2-butyl-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

256.05917 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.06645 156.9
[M+Na]+ 279.04839 164.7
[M+NH4]+ 274.09299 166.8
[M+K]+ 295.02233 158.0
[M-H]- 255.05189 157.8
[M+Na-2H]- 277.03384 155.4
[M]+ 256.05862 159.0
[M]- 256.05972 159.0
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.