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]+ 281.05908 160.3
[M+Na]+ 303.04102 170.4
[M-H]- 279.04452 164.3
[M+NH4]+ 298.08562 178.3
[M+K]+ 319.01496 167.7
[M+H-H2O]+ 263.04906 154.1
[M+HCOO]- 325.05000 179.0
[M+CH3COO]- 339.06565 198.7
[M+Na-2H]- 301.02647 161.3
[M]+ 280.05125 167.6
[M]- 280.05235 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.