CID 12346408

Dtxsid901212697

Structural Information

Molecular Formula
C7H16O6S4
SMILES
C(CSCSCCCS(=O)(=O)O)CS(=O)(=O)O
InChI
InChI=1S/C7H16O6S4/c8-16(9,10)5-1-3-14-7-15-4-2-6-17(11,12)13/h1-7H2,(H,8,9,10)(H,11,12,13)
InChIKey
GEYGXMMHRIETRT-UHFFFAOYSA-N
Compound name
3-(3-sulfopropylsulfanylmethylsulfanyl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.98297 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.99025 174.0
[M+Na]+ 346.97219 177.5
[M-H]- 322.97569 167.7
[M+NH4]+ 342.01679 184.7
[M+K]+ 362.94613 167.9
[M+H-H2O]+ 306.98023 167.2
[M+HCOO]- 368.98117 169.9
[M+CH3COO]- 382.99682 195.3
[M+Na-2H]- 344.95764 175.0
[M]+ 323.98242 174.6
[M]- 323.98352 174.6
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.