CID 2214

Acetovanillone

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC(=O)C1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

InChIKey

DFYRUELUNQRZTB-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-3-methoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1911
References: 15051
Patents: 166.06299 Da
Monoisotopic Mass: 0.5
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]+	167.07027	132.7
[M+Na]+	189.05221	145.3
[M+NH4]+	184.09681	140.6
[M+K]+	205.02615	140.2
[M-H]-	165.05571	133.8
[M+Na-2H]-	187.03766	138.7
[M]+	166.06244	134.7
[M]-	166.06354	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe