CID 12038

Ethyl vanillate

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

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

InChI

InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

InChIKey

MWAYRGBWOVHDDZ-UHFFFAOYSA-N

Compound name

ethyl 4-hydroxy-3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 6
References: 4281
Patents: 196.07356 Da
Monoisotopic Mass: 2.1
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]+	197.080836	139.3
[M+Na]+	219.062778	147.7
[M-H]-	195.066284	142.2
[M+NH4]+	214.107383	158.4
[M+K]+	235.036718	146.8
[M+H-H2O]+	179.070820	133.8
[M+HCOO]-	241.071761	162.2
[M+CH3COO]-	255.087411	181.5
[M+Na-2H]-	217.048226	144.0
[M]+	196.07301142	142.9
[M]-	196.07410858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe