CID 161297

Oxathiol

Structural Information

Molecular Formula
C5H12O4S3
SMILES
C(CS(=O)(=O)O)OCC(CS)S
InChI
InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)
InChIKey
OQBLBYUMZWIQFU-UHFFFAOYSA-N
Compound name
2-[2,3-bis(sulfanyl)propoxy]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

817
Patents

231.98978 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99706 147.4
[M+Na]+ 254.97900 153.2
[M-H]- 230.98250 144.9
[M+NH4]+ 250.02360 164.0
[M+K]+ 270.95294 148.3
[M+H-H2O]+ 214.98704 141.7
[M+HCOO]- 276.98798 150.9
[M+CH3COO]- 291.00363 183.7
[M+Na-2H]- 252.96445 147.2
[M]+ 231.98923 150.8
[M]- 231.99033 150.8
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

patents stripe