CID 3076043

1,4-dimethyl bis-thiololactone

Structural Information

Molecular Formula
C10H12O2S2
SMILES
CC12CCC3(C(C1C(=O)S3)C(=O)S2)C
InChI
InChI=1S/C10H12O2S2/c1-9-3-4-10(2)6(8(12)13-9)5(9)7(11)14-10/h5-6H,3-4H2,1-2H3
InChIKey
NGVHZIVOGQAOOC-UHFFFAOYSA-N
Compound name
1,4-dimethyl-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

228.02788 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.03516 149.4
[M+Na]+ 251.01710 157.2
[M+NH4]+ 246.06170 162.3
[M+K]+ 266.99104 147.6
[M-H]- 227.02060 150.0
[M+Na-2H]- 249.00255 152.0
[M]+ 228.02733 151.8
[M]- 228.02843 151.8
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.