CID 3024999

Einecs 307-427-4

Structural Information

Molecular Formula
C6H12O3S4
SMILES
CCSC(=S)SCCCS(=O)(=O)O
InChI
InChI=1S/C6H12O3S4/c1-2-11-6(10)12-4-3-5-13(7,8)9/h2-5H2,1H3,(H,7,8,9)
InChIKey
MTRGKHLZIJJFKK-UHFFFAOYSA-N
Compound name
3-ethylsulfanylcarbothioylsulfanylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.96692 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.974196 157.0
[M+Na]+ 282.956138 162.2
[M-H]- 258.959644 153.1
[M+NH4]+ 278.000743 171.5
[M+K]+ 298.930078 153.4
[M+H-H2O]+ 242.964180 150.7
[M+HCOO]- 304.965121 153.8
[M+CH3COO]- 318.980771 189.1
[M+Na-2H]- 280.941586 155.6
[M]+ 259.96637142 156.0
[M]- 259.96746858 156.0
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.