CID 82391390

1368148-50-8

Structural Information

Molecular Formula
C9H9NO4S
SMILES
C1CS(=O)(=O)CC2=C1N=CC(=C2)C(=O)O
InChI
InChI=1S/C9H9NO4S/c11-9(12)6-3-7-5-15(13,14)2-1-8(7)10-4-6/h3-4H,1-2,5H2,(H,11,12)
InChIKey
ZLNLYNYHRYBHOQ-UHFFFAOYSA-N
Compound name
6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.02522 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.032496 142.4
[M+Na]+ 250.014438 151.6
[M-H]- 226.017944 144.5
[M+NH4]+ 245.059043 161.9
[M+K]+ 265.988378 148.7
[M+H-H2O]+ 210.022480 137.1
[M+HCOO]- 272.023421 156.3
[M+CH3COO]- 286.039071 182.1
[M+Na-2H]- 247.999886 147.8
[M]+ 227.02467142 143.5
[M]- 227.02576858 143.5
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.