CID 81353

Butyl nicotinate

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CCCCOC(=O)C1=CN=CC=C1

InChI

InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3

InChIKey

DQULIMIQTCDUAN-UHFFFAOYSA-N

Compound name

butyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 314
Patents: 179.09464 Da
Monoisotopic Mass: 2.3
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]+	180.10192	139.1
[M+Na]+	202.08386	151.4
[M+NH4]+	197.12846	146.8
[M+K]+	218.05780	145.0
[M-H]-	178.08736	140.1
[M+Na-2H]-	200.06931	145.8
[M]+	179.09409	141.0
[M]-	179.09519	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe