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]+ 254.048156 151.3
[M+Na]+ 276.030098 163.4
[M-H]- 252.033604 155.0
[M+NH4]+ 271.074703 170.7
[M+K]+ 292.004038 160.0
[M+H-H2O]+ 236.038140 146.1
[M+HCOO]- 298.039081 169.5
[M+CH3COO]- 312.054731 189.9
[M+Na-2H]- 274.015546 153.0
[M]+ 253.04033142 159.2
[M]- 253.04142858 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.