CID 54734580

90691-13-7

Structural Information

Molecular Formula
C9H7NO4S
SMILES
COC(=O)C1=C(C2=C(C=CS2)NC1=O)O
InChI
InChI=1S/C9H7NO4S/c1-14-9(13)5-6(11)7-4(2-3-15-7)10-8(5)12/h2-3H,1H3,(H2,10,11,12)
InChIKey
KMALNJWPHHYHSM-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.00958 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.016856 142.9
[M+Na]+ 247.998798 154.7
[M-H]- 224.002304 145.2
[M+NH4]+ 243.043403 162.5
[M+K]+ 263.972738 150.9
[M+H-H2O]+ 208.006840 138.1
[M+HCOO]- 270.007781 160.3
[M+CH3COO]- 284.023431 180.3
[M+Na-2H]- 245.984246 145.9
[M]+ 225.00903142 148.0
[M]- 225.01012858 148.0
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.