CID 45792028

Ethyl 5-cyano-3-methylthieno[2,3-b]pyridine-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂S

SMILES

CCOC(=O)C1=C(C2=C(S1)N=CC(=C2)C#N)C

InChI

InChI=1S/C12H10N2O2S/c1-3-16-12(15)10-7(2)9-4-8(5-13)6-14-11(9)17-10/h4,6H,3H2,1-2H3

InChIKey

WAUIWMIMPBSLCS-UHFFFAOYSA-N

Compound name

ethyl 5-cyano-3-methylthieno[2,3-b]pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.0463 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]+	247.053576	158.7
[M+Na]+	269.035518	172.1
[M-H]-	245.039024	162.7
[M+NH4]+	264.080123	176.9
[M+K]+	285.009458	167.5
[M+H-H2O]+	229.043560	146.1
[M+HCOO]-	291.044501	174.0
[M+CH3COO]-	305.060151	202.9
[M+Na-2H]-	267.020966	160.2
[M]+	246.04575142	160.3
[M]-	246.04684858	160.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.