CID 207316

Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-2-amino-6-phenethyl-, ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
CCOC(=O)C1=C(SC2=C1CCN(C2)CCC3=CC=CC=C3)N
InChI
InChI=1S/C18H22N2O2S/c1-2-22-18(21)16-14-9-11-20(12-15(14)23-17(16)19)10-8-13-6-4-3-5-7-13/h3-7H,2,8-12,19H2,1H3
InChIKey
YIAPVCLCADJYMX-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

330.1402 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 177.1
[M+Na]+ 353.12942 187.8
[M+NH4]+ 348.17402 185.3
[M+K]+ 369.10336 180.6
[M-H]- 329.13292 181.0
[M+Na-2H]- 351.11487 181.8
[M]+ 330.13965 180.1
[M]- 330.14075 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe