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]+ 218.011766 139.9
[M+Na]+ 239.993708 149.6
[M-H]- 215.997214 140.5
[M+NH4]+ 235.038313 156.2
[M+K]+ 255.967648 146.3
[M+H-H2O]+ 200.001750 134.6
[M+HCOO]- 262.002691 154.7
[M+CH3COO]- 276.018341 177.4
[M+Na-2H]- 237.979156 143.5
[M]+ 217.00394142 141.9
[M]- 217.00503858 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.