CID 82439

Acetic acid, mercapto-, 2-ethyl-2-[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester

Structural Information

Molecular Formula
C12H20O6S3
SMILES
CCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChI
InChI=1S/C12H20O6S3/c1-2-12(6-16-9(13)3-19,7-17-10(14)4-20)8-18-11(15)5-21/h19-21H,2-8H2,1H3
InChIKey
KAJBSGLXSREIHP-UHFFFAOYSA-N
Compound name
2,2-bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5831
Patents

356.0422 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.04948 180.6
[M+Na]+ 379.03142 183.1
[M-H]- 355.03492 178.2
[M+NH4]+ 374.07602 192.7
[M+K]+ 395.00536 179.0
[M+H-H2O]+ 339.03946 173.5
[M+HCOO]- 401.04040 182.2
[M+CH3COO]- 415.05605 208.2
[M+Na-2H]- 377.01687 177.6
[M]+ 356.04165 189.0
[M]- 356.04275 189.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe