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 145.3
[M+Na]+ 247.99880 157.1
[M+NH4]+ 243.04340 152.4
[M+K]+ 263.97274 152.6
[M-H]- 224.00230 144.9
[M+Na-2H]- 245.98425 148.8
[M]+ 225.00903 147.1
[M]- 225.01013 147.1
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.