CID 127532

76931-93-6

Structural Information

Molecular Formula
C8H9NO5S
SMILES
CC(=O)SCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C8H9NO5S/c1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12/h2-4H2,1H3
InChIKey
FLCQLSRLQIPNLM-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

9235
Patents

231.02014 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02742 147.5
[M+Na]+ 254.00936 155.3
[M-H]- 230.01286 150.0
[M+NH4]+ 249.05396 166.3
[M+K]+ 269.98330 154.5
[M+H-H2O]+ 214.01740 141.9
[M+HCOO]- 276.01834 163.4
[M+CH3COO]- 290.03399 185.1
[M+Na-2H]- 251.99481 145.6
[M]+ 231.01959 151.5
[M]- 231.02069 151.5
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.