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]+ 226.01686 142.9
[M+Na]+ 247.99880 154.7
[M-H]- 224.00230 145.2
[M+NH4]+ 243.04340 162.5
[M+K]+ 263.97274 150.9
[M+H-H2O]+ 208.00684 138.1
[M+HCOO]- 270.00778 160.3
[M+CH3COO]- 284.02343 180.3
[M+Na-2H]- 245.98425 145.9
[M]+ 225.00903 148.0
[M]- 225.01013 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.