CID 13402406

95797-12-9

Structural Information

Molecular Formula
C8H9NO3S
SMILES
CCSC1=CNC(=O)C(=C1)C(=O)O
InChI
InChI=1S/C8H9NO3S/c1-2-13-5-3-6(8(11)12)7(10)9-4-5/h3-4H,2H2,1H3,(H,9,10)(H,11,12)
InChIKey
DIJVHYBRBAUSBM-UHFFFAOYSA-N
Compound name
5-ethylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.03032 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 138.6
[M+Na]+ 222.01954 147.5
[M-H]- 198.02304 138.9
[M+NH4]+ 217.06414 155.9
[M+K]+ 237.99348 143.6
[M+H-H2O]+ 182.02758 132.9
[M+HCOO]- 244.02852 153.9
[M+CH3COO]- 258.04417 177.2
[M+Na-2H]- 220.00499 140.6
[M]+ 199.02977 140.1
[M]- 199.03087 140.1
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.