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

65
Patents

173.01466 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.021936 130.8
[M+Na]+ 196.003878 141.1
[M-H]- 172.007384 132.7
[M+NH4]+ 191.048483 149.8
[M+K]+ 211.977818 137.8
[M+H-H2O]+ 156.011920 125.5
[M+HCOO]- 218.012861 147.9
[M+CH3COO]- 232.028511 171.2
[M+Na-2H]- 193.989326 136.6
[M]+ 173.01411142 132.4
[M]- 173.01520858 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