CID 3080767

3-methoxyphenylglyoxal

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

COC1=CC=CC(=C1)C(=O)C=O

InChI

InChI=1S/C9H8O3/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-6H,1H3

InChIKey

SIHYQEYAJMDKQH-UHFFFAOYSA-N

Compound name

2-(3-methoxyphenyl)-2-oxoacetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 66
Patents: 164.04735 Da
Monoisotopic Mass: 1.8
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]+	165.05463	131.9
[M+Na]+	187.03657	144.6
[M+NH4]+	182.08117	139.8
[M+K]+	203.01051	138.9
[M-H]-	163.04007	133.1
[M+Na-2H]-	185.02202	138.5
[M]+	164.04680	133.9
[M]-	164.04790	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe