CID 86721980

Methyl 2-(6-cyanopyridin-3-yl)acetate

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

COC(=O)CC1=CN=C(C=C1)C#N

InChI

InChI=1S/C9H8N2O2/c1-13-9(12)4-7-2-3-8(5-10)11-6-7/h2-3,6H,4H2,1H3

InChIKey

ZCLDOBFRDURULQ-UHFFFAOYSA-N

Compound name

methyl 2-(6-cyanopyridin-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 176.05858 Da
Monoisotopic Mass: 0.7
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]+	177.06586	137.8
[M+Na]+	199.04780	149.7
[M+NH4]+	194.09240	141.8
[M+K]+	215.02174	141.1
[M-H]-	175.05130	131.4
[M+Na-2H]-	197.03325	141.6
[M]+	176.05803	136.7
[M]-	176.05913	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe