CID 21118157

68083-30-7

Structural Information

Molecular Formula
C7H14O5S3
SMILES
C1CS(=O)(=O)CC1SCCCS(=O)(=O)O
InChI
InChI=1S/C7H14O5S3/c8-14(9)5-2-7(6-14)13-3-1-4-15(10,11)12/h7H,1-6H2,(H,10,11,12)
InChIKey
HFXHYYHBDQPIBS-UHFFFAOYSA-N
Compound name
3-(1,1-dioxothiolan-3-yl)sulfanylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.00034 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.00762 158.9
[M+Na]+ 296.98956 166.0
[M-H]- 272.99306 159.3
[M+NH4]+ 292.03416 177.6
[M+K]+ 312.96350 160.7
[M+H-H2O]+ 256.99760 155.4
[M+HCOO]- 318.99854 163.4
[M+CH3COO]- 333.01419 186.2
[M+Na-2H]- 294.97501 160.1
[M]+ 273.99979 161.1
[M]- 274.00089 161.1
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.