CID 96331

Isobutyl p-anisate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

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

InChI

InChI=1S/C12H16O3/c1-9(2)8-15-12(13)10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3

InChIKey

HQYSDZUOGBUYJA-UHFFFAOYSA-N

Compound name

2-methylpropyl 4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 208.10994 Da
Monoisotopic Mass: 3.5
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	146.0
[M+Na]+	231.099158	152.8
[M-H]-	207.102664	149.6
[M+NH4]+	226.143763	165.0
[M+K]+	247.073098	152.2
[M+H-H2O]+	191.107200	139.9
[M+HCOO]-	253.108141	168.5
[M+CH3COO]-	267.123791	187.7
[M+Na-2H]-	229.084606	149.5
[M]+	208.10939142	149.7
[M]-	208.11048858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe