CID 47002403

2-ethyl 5-methyl 3-aminothieno[2,3-b]pyridine-2,5-dicarboxylate

Structural Information

Molecular Formula
C12H12N2O4S
SMILES
CCOC(=O)C1=C(C2=C(S1)N=CC(=C2)C(=O)OC)N
InChI
InChI=1S/C12H12N2O4S/c1-3-18-12(16)9-8(13)7-4-6(11(15)17-2)5-14-10(7)19-9/h4-5H,3,13H2,1-2H3
InChIKey
UPEDPBITBARSKN-UHFFFAOYSA-N
Compound name
2-O-ethyl 5-O-methyl 3-aminothieno[2,3-b]pyridine-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.059076 160.3
[M+Na]+ 303.041018 170.4
[M-H]- 279.044524 164.3
[M+NH4]+ 298.085623 178.3
[M+K]+ 319.014958 167.7
[M+H-H2O]+ 263.049060 154.1
[M+HCOO]- 325.050001 179.0
[M+CH3COO]- 339.065651 198.7
[M+Na-2H]- 301.026466 161.3
[M]+ 280.05125142 167.6
[M]- 280.05234858 167.6
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.