CID 154575252

2137572-07-5

Structural Information

Molecular Formula
C7H7NO5S
SMILES
CS(=O)(=O)C1=CNC(=O)C(=C1)C(=O)O
InChI
InChI=1S/C7H7NO5S/c1-14(12,13)4-2-5(7(10)11)6(9)8-3-4/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
OVMOBCKYMMMKDP-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-2-oxo-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.00449 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.01177 139.9
[M+Na]+ 239.99371 149.6
[M-H]- 215.99721 140.5
[M+NH4]+ 235.03831 156.2
[M+K]+ 255.96765 146.3
[M+H-H2O]+ 200.00175 134.6
[M+HCOO]- 262.00269 154.7
[M+CH3COO]- 276.01834 177.4
[M+Na-2H]- 237.97916 143.5
[M]+ 217.00394 141.9
[M]- 217.00504 141.9
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

No patent data available for this compound.