CID 104598

Veratryl acetate

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

CC(=O)OCC1=CC(=C(C=C1)OC)OC

InChI

InChI=1S/C11H14O4/c1-8(12)15-7-9-4-5-10(13-2)11(6-9)14-3/h4-6H,7H2,1-3H3

InChIKey

KQWHHDCWLCCRLQ-UHFFFAOYSA-N

Compound name

(3,4-dimethoxyphenyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 210.0892 Da
Monoisotopic Mass: 1.2
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]+	211.09648	143.2
[M+Na]+	233.07842	151.6
[M-H]-	209.08192	147.4
[M+NH4]+	228.12302	162.5
[M+K]+	249.05236	151.4
[M+H-H2O]+	193.08646	137.2
[M+HCOO]-	255.08740	167.3
[M+CH3COO]-	269.10305	187.1
[M+Na-2H]-	231.06387	147.9
[M]+	210.08865	149.1
[M]-	210.08975	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe