CID 87441

18066-68-7

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCOC(=O)CC1=CC(=C(C=C1)OC)OC

InChI

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

InChIKey

WZKCZNJTDZCNMH-UHFFFAOYSA-N

Compound name

ethyl 2-(3,4-dimethoxyphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 182
Patents: 224.10486 Da
Monoisotopic Mass: 1.7
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]+	225.11214	148.0
[M+Na]+	247.09408	155.9
[M-H]-	223.09758	151.9
[M+NH4]+	242.13868	166.7
[M+K]+	263.06802	155.4
[M+H-H2O]+	207.10212	141.8
[M+HCOO]-	269.10306	171.7
[M+CH3COO]-	283.11871	190.1
[M+Na-2H]-	245.07953	152.1
[M]+	224.10431	154.2
[M]-	224.10541	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe