CID 59175

5-hydroxypentyl nicotinate

Structural Information

Molecular Formula

C₁₁H₁₅NO₃

SMILES

C1=CC(=CN=C1)C(=O)OCCCCCO

InChI

InChI=1S/C11H15NO3/c13-7-2-1-3-8-15-11(14)10-5-4-6-12-9-10/h4-6,9,13H,1-3,7-8H2

InChIKey

VVEZBNVPLZZJBI-UHFFFAOYSA-N

Compound name

5-hydroxypentyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 209.1052 Da
Monoisotopic Mass: 1.4
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]+	210.112476	146.8
[M+Na]+	232.094418	152.9
[M-H]-	208.097924	147.1
[M+NH4]+	227.139023	163.4
[M+K]+	248.068358	150.9
[M+H-H2O]+	192.102460	139.6
[M+HCOO]-	254.103401	167.8
[M+CH3COO]-	268.119051	182.7
[M+Na-2H]-	230.079866	152.2
[M]+	209.10465142	148.9
[M]-	209.10574858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe