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

9290
Patents

231.02014 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.027416 147.5
[M+Na]+ 254.009358 155.3
[M-H]- 230.012864 150.0
[M+NH4]+ 249.053963 166.3
[M+K]+ 269.983298 154.5
[M+H-H2O]+ 214.017400 141.9
[M+HCOO]- 276.018341 163.4
[M+CH3COO]- 290.033991 185.1
[M+Na-2H]- 251.994806 145.6
[M]+ 231.01959142 151.5
[M]- 231.02068858 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

literature stripe

Patent stripe

patents stripe