CID 912165

327170-78-5

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₂S

SMILES

CCCN1CCC2=C(C1)SC(=C2C(=O)OCC)N

InChI

InChI=1S/C13H20N2O2S/c1-3-6-15-7-5-9-10(8-15)18-12(14)11(9)13(16)17-4-2/h3-8,14H2,1-2H3

InChIKey

RLBZVCJFQNEUII-UHFFFAOYSA-N

Compound name

ethyl 2-amino-6-propyl-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: 268.12454 Da
Monoisotopic Mass: 2.8
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]+	269.131816	161.9
[M+Na]+	291.113758	168.9
[M-H]-	267.117264	164.4
[M+NH4]+	286.158363	180.5
[M+K]+	307.087698	165.6
[M+H-H2O]+	251.121800	155.7
[M+HCOO]-	313.122741	176.4
[M+CH3COO]-	327.138391	198.9
[M+Na-2H]-	289.099206	160.4
[M]+	268.12399142	163.9
[M]-	268.12508858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.