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: 0
Patents: 282.1402 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.147476	166.3
[M+Na]+	305.129418	172.9
[M-H]-	281.132924	168.6
[M+NH4]+	300.174023	184.3
[M+K]+	321.103358	169.3
[M+H-H2O]+	265.137460	160.0
[M+HCOO]-	327.138401	180.5
[M+CH3COO]-	341.154051	201.9
[M+Na-2H]-	303.114866	164.3
[M]+	282.13965142	168.6
[M]-	282.14074858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe