CID 5064578

Methyl 3-(dodecyloxy)benzoate

Structural Information

Molecular Formula

C₂₀H₃₂O₃

SMILES

CCCCCCCCCCCCOC1=CC=CC(=C1)C(=O)OC

InChI

InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-23-19-15-13-14-18(17-19)20(21)22-2/h13-15,17H,3-12,16H2,1-2H3

InChIKey

JOYQSMXBQJIRSC-UHFFFAOYSA-N

Compound name

methyl 3-dodecoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 320.23514 Da
Monoisotopic Mass: 7.3
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]+	321.242416	183.2
[M+Na]+	343.224358	186.8
[M-H]-	319.227864	185.1
[M+NH4]+	338.268963	197.7
[M+K]+	359.198298	183.6
[M+H-H2O]+	303.232400	175.2
[M+HCOO]-	365.233341	203.9
[M+CH3COO]-	379.248991	210.8
[M+Na-2H]-	341.209806	183.5
[M]+	320.23459142	190.4
[M]-	320.23568858	190.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.