CID 2323085

281656-91-5

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂S

SMILES

CCN1CCC2=C(C1)SC(=C2C(=O)OCC)N

InChI

InChI=1S/C12H18N2O2S/c1-3-14-6-5-8-9(7-14)17-11(13)10(8)12(15)16-4-2/h3-7,13H2,1-2H3

InChIKey

HLWOSVMLHPRGML-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 254.1089 Da
Monoisotopic Mass: 2.3
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]+	255.116176	157.5
[M+Na]+	277.098118	165.0
[M-H]-	253.101624	160.1
[M+NH4]+	272.142723	176.6
[M+K]+	293.072058	161.9
[M+H-H2O]+	237.106160	151.5
[M+HCOO]-	299.107101	172.3
[M+CH3COO]-	313.122751	195.9
[M+Na-2H]-	275.083566	156.5
[M]+	254.10835142	159.1
[M]-	254.10944858	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe