CID 54685949

99429-76-2

Structural Information

Molecular Formula
C11H11NO4S
SMILES
CCOC(=O)C1=C(C2=C(N(C1=O)C)SC=C2)O
InChI
InChI=1S/C11H11NO4S/c1-3-16-11(15)7-8(13)6-4-5-17-10(6)12(2)9(7)14/h4-5,13H,3H2,1-2H3
InChIKey
STDIJXNFRMZZGY-UHFFFAOYSA-N
Compound name
ethyl 4-hydroxy-7-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.04088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04816 151.3
[M+Na]+ 276.03010 163.4
[M-H]- 252.03360 155.0
[M+NH4]+ 271.07470 170.7
[M+K]+ 292.00404 160.0
[M+H-H2O]+ 236.03814 146.1
[M+HCOO]- 298.03908 169.5
[M+CH3COO]- 312.05473 189.9
[M+Na-2H]- 274.01555 153.0
[M]+ 253.04033 159.2
[M]- 253.04143 159.2
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.