CID 212358

24237-43-2

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃S

SMILES

CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)C)N

InChI

InChI=1S/C12H16N2O3S/c1-3-17-12(16)10-8-4-5-14(7(2)15)6-9(8)18-11(10)13/h3-6,13H2,1-2H3

InChIKey

ZBZSPXFRUVXRKH-UHFFFAOYSA-N

Compound name

ethyl 6-acetyl-2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 268.08817 Da
Monoisotopic Mass: 1.4
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]+	269.09545	160.5
[M+Na]+	291.07739	168.5
[M+NH4]+	286.12199	167.3
[M+K]+	307.05133	164.3
[M-H]-	267.08089	160.6
[M+Na-2H]-	289.06284	161.4
[M]+	268.08762	161.7
[M]-	268.08872	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe