CID 13050105

Ethyl 2-(3-cyanopyridin-2-yl)acetate

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂

SMILES

CCOC(=O)CC1=C(C=CC=N1)C#N

InChI

InChI=1S/C10H10N2O2/c1-2-14-10(13)6-9-8(7-11)4-3-5-12-9/h3-5H,2,6H2,1H3

InChIKey

TXCFZDPPFKCWNV-UHFFFAOYSA-N

Compound name

ethyl 2-(3-cyanopyridin-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 190.07423 Da
Monoisotopic Mass: 0.8
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]+	191.08151	141.8
[M+Na]+	213.06345	153.6
[M+NH4]+	208.10805	145.7
[M+K]+	229.03739	144.7
[M-H]-	189.06695	135.4
[M+Na-2H]-	211.04890	145.4
[M]+	190.07368	140.7
[M]-	190.07478	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe