CID 207327

29650-20-2

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂S

SMILES

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

InChI

InChI=1S/C13H16N2O2S/c1-3-6-15-7-5-9-10(8-15)18-12(14)11(9)13(16)17-4-2/h1H,4-8,14H2,2H3

InChIKey

JLEDGEOZHUVARQ-UHFFFAOYSA-N

Compound name

ethyl 2-amino-6-prop-2-ynyl-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: 264.09326 Da
Monoisotopic Mass: 2.0
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]+	265.100536	163.9
[M+Na]+	287.082478	173.9
[M-H]-	263.085984	165.2
[M+NH4]+	282.127083	180.4
[M+K]+	303.056418	168.5
[M+H-H2O]+	247.090520	151.9
[M+HCOO]-	309.091461	173.3
[M+CH3COO]-	323.107111	203.7
[M+Na-2H]-	285.067926	161.7
[M]+	264.09271142	159.7
[M]-	264.09380858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe