CID 58596382

117235-10-6

Structural Information

Molecular Formula
C7H9NO4S
SMILES
C1CC(=O)N(C1=O)OC(=O)CCS
InChI
InChI=1S/C7H9NO4S/c9-5-1-2-6(10)8(5)12-7(11)3-4-13/h13H,1-4H2
InChIKey
UTBOEPMMEANMPS-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

203.02522 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.03250 141.1
[M+Na]+ 226.01444 149.5
[M-H]- 202.01794 143.7
[M+NH4]+ 221.05904 161.3
[M+K]+ 241.98838 148.5
[M+H-H2O]+ 186.02248 135.6
[M+HCOO]- 248.02342 158.0
[M+CH3COO]- 262.03907 180.6
[M+Na-2H]- 223.99989 140.5
[M]+ 203.02467 144.7
[M]- 203.02577 144.7
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