CID 61229

Vanillin acetate

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC(=O)OC1=C(C=C(C=C1)C=O)OC

InChI

InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3

InChIKey

PZSJOBKRSVRODF-UHFFFAOYSA-N

Compound name

(4-formyl-2-methoxyphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5
References: 2070
Patents: 194.0579 Da
Monoisotopic Mass: 0.8
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]+	195.065176	136.9
[M+Na]+	217.047118	146.0
[M-H]-	193.050624	141.3
[M+NH4]+	212.091723	156.8
[M+K]+	233.021058	145.4
[M+H-H2O]+	177.055160	131.2
[M+HCOO]-	239.056101	161.5
[M+CH3COO]-	253.071751	183.2
[M+Na-2H]-	215.032566	142.2
[M]+	194.05735142	141.7
[M]-	194.05844858	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe