CID 3016673

51498-37-4

Structural Information

Molecular Formula
C5H5NO4S
SMILES
C1=CNC=C(C1=O)S(=O)(=O)O
InChI
InChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)
InChIKey
AZRCSTMIVMQIPR-UHFFFAOYSA-N
Compound name
4-oxo-1H-pyridine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

85
Patents

174.99393 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.00121 130.2
[M+Na]+ 197.98315 140.2
[M-H]- 173.98665 130.7
[M+NH4]+ 193.02775 148.2
[M+K]+ 213.95709 136.8
[M+H-H2O]+ 157.99119 125.1
[M+HCOO]- 219.99213 146.3
[M+CH3COO]- 234.00778 167.8
[M+Na-2H]- 195.96860 136.2
[M]+ 174.99338 131.0
[M]- 174.99448 131.0
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