CID 207323

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

Structural Information

Molecular Formula
C18H30N2O2S
SMILES
CCCCCCCCN1CCC2=C(C1)SC(=C2C(=O)OCC)N
InChI
InChI=1S/C18H30N2O2S/c1-3-5-6-7-8-9-11-20-12-10-14-15(13-20)23-17(19)16(14)18(21)22-4-2/h3-13,19H2,1-2H3
InChIKey
DWYFJPZVCZAUGI-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-octyl-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

338.2028 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21008 183.8
[M+Na]+ 361.19202 188.5
[M-H]- 337.19552 185.2
[M+NH4]+ 356.23662 199.4
[M+K]+ 377.16596 184.0
[M+H-H2O]+ 321.20006 176.6
[M+HCOO]- 383.20100 196.5
[M+CH3COO]- 397.21665 213.8
[M+Na-2H]- 359.17747 179.8
[M]+ 338.20225 187.4
[M]- 338.20335 187.4
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