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

8
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 177.8
[M+Na]+ 353.12942 184.1
[M-H]- 329.13292 183.2
[M+NH4]+ 348.17402 193.4
[M+K]+ 369.10336 179.0
[M+H-H2O]+ 313.13746 170.2
[M+HCOO]- 375.13840 192.3
[M+CH3COO]- 389.15405 209.6
[M+Na-2H]- 351.11487 176.3
[M]+ 330.13965 179.1
[M]- 330.14075 179.1
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.