CID 61059

Glycol dimercaptoacetate

Structural Information

Molecular Formula
C6H10O4S2
SMILES
C(COC(=O)CS)OC(=O)CS
InChI
InChI=1S/C6H10O4S2/c7-5(3-11)9-1-2-10-6(8)4-12/h11-12H,1-4H2
InChIKey
PSYGHMBJXWRQFD-UHFFFAOYSA-N
Compound name
2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22737
Patents

210.00204 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00932 142.3
[M+Na]+ 232.99126 148.7
[M-H]- 208.99476 142.2
[M+NH4]+ 228.03586 161.3
[M+K]+ 248.96520 147.1
[M+H-H2O]+ 192.99930 136.6
[M+HCOO]- 255.00024 153.7
[M+CH3COO]- 269.01589 182.4
[M+Na-2H]- 230.97671 141.5
[M]+ 210.00149 149.0
[M]- 210.00259 149.0
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.