CID 55296580

1268519-33-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
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

literature stripe

Patent stripe

patents stripe