CID 3837315

627843-18-9

Structural Information

Molecular Formula
C9H12N2O3S
SMILES
C1CCN(C1)S(=O)(=O)C2=CNC(=O)C=C2
InChI
InChI=1S/C9H12N2O3S/c12-9-4-3-8(7-10-9)15(13,14)11-5-1-2-6-11/h3-4,7H,1-2,5-6H2,(H,10,12)
InChIKey
QOYWWWXFIYKITJ-UHFFFAOYSA-N
Compound name
5-pyrrolidin-1-ylsulfonyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

16
Patents

228.05687 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.064146 148.4
[M+Na]+ 251.046088 157.0
[M-H]- 227.049594 151.5
[M+NH4]+ 246.090693 165.3
[M+K]+ 267.020028 153.2
[M+H-H2O]+ 211.054130 141.9
[M+HCOO]- 273.055071 162.9
[M+CH3COO]- 287.070721 179.5
[M+Na-2H]- 249.031536 150.9
[M]+ 228.05632142 147.3
[M]- 228.05741858 147.3
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