CID 151276

Homovanillin

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

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

InChI

InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3

InChIKey

GOQGGGANVKPMNH-UHFFFAOYSA-N

Compound name

2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 292
Patents: 166.06299 Da
Monoisotopic Mass: 0.3
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]+	167.070266	131.3
[M+Na]+	189.052208	140.4
[M-H]-	165.055714	134.3
[M+NH4]+	184.096813	151.7
[M+K]+	205.026148	138.6
[M+H-H2O]+	149.060250	126.1
[M+HCOO]-	211.061191	155.3
[M+CH3COO]-	225.076841	176.1
[M+Na-2H]-	187.037656	137.8
[M]+	166.06244142	133.8
[M]-	166.06353858	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe