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 157.4
[M+Na]+ 279.04839 165.9
[M-H]- 255.05189 161.1
[M+NH4]+ 274.09299 181.7
[M+K]+ 295.02233 162.0
[M+H-H2O]+ 239.05643 154.9
[M+HCOO]- 301.05737 165.8
[M+CH3COO]- 315.07302 195.1
[M+Na-2H]- 277.03384 154.6
[M]+ 256.05862 161.0
[M]- 256.05972 161.0
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.