CID 96490

Ethyl 3-pyridylacetate

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CCOC(=O)CC1=CN=CC=C1

InChI

InChI=1S/C9H11NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3

InChIKey

RPWXYCRIAGBAGY-UHFFFAOYSA-N

Compound name

ethyl 2-pyridin-3-ylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1038
Patents: 165.07898 Da
Monoisotopic Mass: 0.6
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]+	166.086256	133.9
[M+Na]+	188.068198	141.4
[M-H]-	164.071704	136.0
[M+NH4]+	183.112803	153.1
[M+K]+	204.042138	140.3
[M+H-H2O]+	148.076240	127.2
[M+HCOO]-	210.077181	156.9
[M+CH3COO]-	224.092831	177.3
[M+Na-2H]-	186.053646	141.0
[M]+	165.07843142	135.8
[M]-	165.07952858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe