CID 57587966

18085-51-3

Structural Information

Molecular Formula
C6H7NO3S
SMILES
CS(=O)(=O)C1=CNC(=O)C=C1
InChI
InChI=1S/C6H7NO3S/c1-11(9,10)5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)
InChIKey
XFQLRNGQOCXUNF-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

173.01466 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.02194 130.8
[M+Na]+ 196.00388 141.1
[M-H]- 172.00738 132.7
[M+NH4]+ 191.04848 149.8
[M+K]+ 211.97782 137.8
[M+H-H2O]+ 156.01192 125.5
[M+HCOO]- 218.01286 147.9
[M+CH3COO]- 232.02851 171.2
[M+Na-2H]- 193.98933 136.6
[M]+ 173.01411 132.4
[M]- 173.01521 132.4
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

patents stripe