CID 79298

Butyl vanillate

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

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

InChI

InChI=1S/C12H16O4/c1-3-4-7-16-12(14)9-5-6-10(13)11(8-9)15-2/h5-6,8,13H,3-4,7H2,1-2H3

InChIKey

TUOSEEPBHUCCAO-UHFFFAOYSA-N

Compound name

butyl 4-hydroxy-3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 19
Patents: 224.10486 Da
Monoisotopic Mass: 3.0
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]+	225.112136	148.8
[M+Na]+	247.094078	156.2
[M-H]-	223.097584	151.2
[M+NH4]+	242.138683	166.7
[M+K]+	263.068018	154.8
[M+H-H2O]+	207.102120	142.8
[M+HCOO]-	269.103061	171.0
[M+CH3COO]-	283.118711	187.5
[M+Na-2H]-	245.079526	152.3
[M]+	224.10431142	153.1
[M]-	224.10540858	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe