CID 108965

Ethyl homovanillate

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

CCOC(=O)CC1=CC(=C(C=C1)O)OC

InChI

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

InChIKey

AWPMWZHWVKXADV-UHFFFAOYSA-N

Compound name

ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 425
Patents: 210.0892 Da
Monoisotopic Mass: 1.0
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]+	211.096476	144.1
[M+Na]+	233.078418	152.0
[M-H]-	209.081924	146.7
[M+NH4]+	228.123023	162.6
[M+K]+	249.052358	150.8
[M+H-H2O]+	193.086460	138.3
[M+HCOO]-	255.087401	166.6
[M+CH3COO]-	269.103051	184.5
[M+Na-2H]-	231.063866	148.2
[M]+	210.08865142	148.0
[M]-	210.08974858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe