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 146.4
[M+Na]+ 251.01710 156.5
[M-H]- 227.02060 150.2
[M+NH4]+ 246.06170 175.2
[M+K]+ 266.99104 153.2
[M+H-H2O]+ 211.02514 145.0
[M+HCOO]- 273.02608 155.2
[M+CH3COO]- 287.04173 159.5
[M+Na-2H]- 249.00255 148.5
[M]+ 228.02733 149.8
[M]- 228.02843 149.8
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.