CID 4226083

Methyl 4-butoxybenzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCCCOC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C12H16O3/c1-3-4-9-15-11-7-5-10(6-8-11)12(13)14-2/h5-8H,3-4,9H2,1-2H3

InChIKey

PUHCYTHGLBCWEA-UHFFFAOYSA-N

Compound name

methyl 4-butoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 208.10994 Da
Monoisotopic Mass: 3.9
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]+	209.117216	145.9
[M+Na]+	231.099158	153.0
[M-H]-	207.102664	149.5
[M+NH4]+	226.143763	165.1
[M+K]+	247.073098	151.9
[M+H-H2O]+	191.107200	139.7
[M+HCOO]-	253.108141	169.5
[M+CH3COO]-	267.123791	186.9
[M+Na-2H]-	229.084606	150.7
[M]+	208.10939142	150.3
[M]-	208.11048858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe