CID 5084146

Vanillyl butyl ether

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCCCOCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

InChIKey

VLDFMKOUUQYFGF-UHFFFAOYSA-N

Compound name

4-(butoxymethyl)-2-methoxyphenol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 4857
Patents: 210.1256 Da
Monoisotopic Mass: 1.8
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]+	211.13288	146.8
[M+Na]+	233.11482	154.3
[M-H]-	209.11832	149.2
[M+NH4]+	228.15942	165.5
[M+K]+	249.08876	152.4
[M+H-H2O]+	193.12286	140.9
[M+HCOO]-	255.12380	169.6
[M+CH3COO]-	269.13945	186.1
[M+Na-2H]-	231.10027	151.6
[M]+	210.12505	151.1
[M]-	210.12615	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe