CID 348507

Amyl nicotinate

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CCCCCOC(=O)C1=CN=CC=C1

InChI

InChI=1S/C11H15NO2/c1-2-3-4-8-14-11(13)10-6-5-7-12-9-10/h5-7,9H,2-4,8H2,1H3

InChIKey

SYIRQWIOOCVBTC-UHFFFAOYSA-N

Compound name

pentyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 81
Patents: 193.11028 Da
Monoisotopic Mass: 3.0
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]+	194.117556	143.2
[M+Na]+	216.099498	149.8
[M-H]-	192.103004	145.0
[M+NH4]+	211.144103	161.3
[M+K]+	232.073438	148.3
[M+H-H2O]+	176.107540	136.1
[M+HCOO]-	238.108481	165.5
[M+CH3COO]-	252.124131	183.3
[M+Na-2H]-	214.084946	149.2
[M]+	193.10973142	145.8
[M]-	193.11082858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe