CID 207321

29650-17-7

Structural Information

Molecular Formula
C14H22N2O2S
SMILES
CCCCN1CCC2=C(C1)SC(=C2C(=O)OCC)N
InChI
InChI=1S/C14H22N2O2S/c1-3-5-7-16-8-6-10-11(9-16)19-13(15)12(10)14(17)18-4-2/h3-9,15H2,1-2H3
InChIKey
JHFUQKXMKSJINU-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

282.1402 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14748 166.3
[M+Na]+ 305.12942 172.9
[M-H]- 281.13292 168.6
[M+NH4]+ 300.17402 184.3
[M+K]+ 321.10336 169.3
[M+H-H2O]+ 265.13746 160.0
[M+HCOO]- 327.13840 180.5
[M+CH3COO]- 341.15405 201.9
[M+Na-2H]- 303.11487 164.3
[M]+ 282.13965 168.6
[M]- 282.14075 168.6
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

patents stripe