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

4
Annotation Hits: 12
References: 360
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]+	180.101916	138.6
[M+Na]+	202.083858	145.6
[M-H]-	178.087364	140.5
[M+NH4]+	197.128463	157.2
[M+K]+	218.057798	144.3
[M+H-H2O]+	162.091900	131.6
[M+HCOO]-	224.092841	161.2
[M+CH3COO]-	238.108491	180.3
[M+Na-2H]-	200.069306	145.1
[M]+	179.09409142	140.8
[M]-	179.09518858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe