CID 6613310

Dtxsid401036400

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

COC1=CC=C(C=C1)C(CC(=O)OC)OC

InChI

InChI=1S/C12H16O4/c1-14-10-6-4-9(5-7-10)11(15-2)8-12(13)16-3/h4-7,11H,8H2,1-3H3

InChIKey

CDCQKYGCIPUMCF-UHFFFAOYSA-N

Compound name

methyl 3-methoxy-3-(4-methoxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 224.10486 Da
Monoisotopic Mass: 1.4
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	149.0
[M+Na]+	247.094078	155.7
[M-H]-	223.097584	152.6
[M+NH4]+	242.138683	167.3
[M+K]+	263.068018	155.7
[M+H-H2O]+	207.102120	142.6
[M+HCOO]-	269.103061	171.7
[M+CH3COO]-	283.118711	189.8
[M+Na-2H]-	245.079526	152.5
[M]+	224.10431142	154.2
[M]-	224.10540858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe