CID 90202

Hexyl nicotinate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCCCCCOC(=O)C1=CN=CC=C1

InChI

InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3

InChIKey

RVYGVBZGSFLJKH-UHFFFAOYSA-N

Compound name

hexyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 30
References: 1020
Patents: 207.12593 Da
Monoisotopic Mass: 3.6
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]+	208.133206	147.9
[M+Na]+	230.115148	154.1
[M-H]-	206.118654	149.5
[M+NH4]+	225.159753	165.4
[M+K]+	246.089088	152.2
[M+H-H2O]+	190.123190	140.5
[M+HCOO]-	252.124131	169.8
[M+CH3COO]-	266.139781	186.3
[M+Na-2H]-	228.100596	153.3
[M]+	207.12538142	150.9
[M]-	207.12647858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe