CID 7023014

Benzyl 6-hydroxynicotinate

Structural Information

Molecular Formula

C₁₃H₁₁NO₃

SMILES

C1=CC=C(C=C1)COC(=O)C2=CNC(=O)C=C2

InChI

InChI=1S/C13H11NO3/c15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)

InChIKey

HGBIRINXNOIQIR-UHFFFAOYSA-N

Compound name

benzyl 6-oxo-1H-pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 229.0739 Da
Monoisotopic Mass: 1.3
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]+	230.081176	148.2
[M+Na]+	252.063118	156.0
[M-H]-	228.066624	152.4
[M+NH4]+	247.107723	163.8
[M+K]+	268.037058	152.2
[M+H-H2O]+	212.071160	140.3
[M+HCOO]-	274.072101	170.2
[M+CH3COO]-	288.087751	185.0
[M+Na-2H]-	250.048566	154.5
[M]+	229.07335142	148.1
[M]-	229.07444858	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe