CID 2764224

4332-79-0

Structural Information

Molecular Formula

C₁₃H₁₁NO₃

SMILES

C1=CC=C(C=C1)CN2C=C(C=CC2=O)C(=O)O

InChI

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

InChIKey

LDTBMEOGSQFGDK-UHFFFAOYSA-N

Compound name

1-benzyl-6-oxopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 58
Patents: 229.0739 Da
Monoisotopic Mass: 1.1
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]+	230.08118	147.6
[M+Na]+	252.06312	156.2
[M-H]-	228.06662	152.2
[M+NH4]+	247.10772	163.4
[M+K]+	268.03706	152.5
[M+H-H2O]+	212.07116	139.9
[M+HCOO]-	274.07210	169.6
[M+CH3COO]-	288.08775	186.8
[M+Na-2H]-	250.04857	153.3
[M]+	229.07335	148.1
[M]-	229.07445	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe