CID 11736320

Aspernigrin a

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

C1=CC=C(C=C1)CC2=CC(=O)C(=CN2)C(=O)N

InChI

InChI=1S/C13H12N2O2/c14-13(17)11-8-15-10(7-12(11)16)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,17)(H,15,16)

InChIKey

RUUZDCZRFRLJFC-UHFFFAOYSA-N

Compound name

6-benzyl-4-oxo-1H-pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 228.08987 Da
Monoisotopic Mass: 1.7
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]+	229.09715	149.5
[M+Na]+	251.07909	157.3
[M-H]-	227.08259	153.5
[M+NH4]+	246.12369	164.8
[M+K]+	267.05303	152.5
[M+H-H2O]+	211.08713	141.6
[M+HCOO]-	273.08807	171.6
[M+CH3COO]-	287.10372	189.2
[M+Na-2H]-	249.06454	154.4
[M]+	228.08932	146.8
[M]-	228.09042	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe