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]+ 228.03250 142.4
[M+Na]+ 250.01444 151.6
[M-H]- 226.01794 144.5
[M+NH4]+ 245.05904 161.9
[M+K]+ 265.98838 148.7
[M+H-H2O]+ 210.02248 137.1
[M+HCOO]- 272.02342 156.3
[M+CH3COO]- 286.03907 182.1
[M+Na-2H]- 247.99989 147.8
[M]+ 227.02467 143.5
[M]- 227.02577 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.