CID 5272216

Naphth-1-ylglyoxal hydrate

Structural Information

Molecular Formula

C₁₂H₈O₂

SMILES

C1=CC=C2C(=C1)C=CC=C2C(=O)C=O

InChI

InChI=1S/C12H8O2/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H

InChIKey

MNUUAKJFDJVFQI-UHFFFAOYSA-N

Compound name

2-naphthalen-1-yl-2-oxoacetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 985
Patents: 184.05243 Da
Monoisotopic Mass: 2.9
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]+	185.05971	135.4
[M+Na]+	207.04165	144.2
[M-H]-	183.04515	140.3
[M+NH4]+	202.08625	156.3
[M+K]+	223.01559	141.1
[M+H-H2O]+	167.04969	129.5
[M+HCOO]-	229.05063	158.8
[M+CH3COO]-	243.06628	182.1
[M+Na-2H]-	205.02710	143.5
[M]+	184.05188	136.4
[M]-	184.05298	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe