CID 1541584

Ethyl 3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
CCOC(=O)C1=C(C2=C(S1)N=C(C=C2)C3=CC=C(C=C3)C)N
InChI
InChI=1S/C17H16N2O2S/c1-3-21-17(20)15-14(18)12-8-9-13(19-16(12)22-15)11-6-4-10(2)5-7-11/h4-9H,3,18H2,1-2H3
InChIKey
DHIUIYBLQZBPOE-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09326 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10054 171.7
[M+Na]+ 335.08248 182.4
[M-H]- 311.08598 179.0
[M+NH4]+ 330.12708 188.6
[M+K]+ 351.05642 177.0
[M+H-H2O]+ 295.09052 164.5
[M+HCOO]- 357.09146 190.8
[M+CH3COO]- 371.10711 184.0
[M+Na-2H]- 333.06793 172.7
[M]+ 312.09271 177.3
[M]- 312.09381 177.3
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.