CID 89938

Dimethyl 4-methoxyisophthalate

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

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

InChI

InChI=1S/C11H12O5/c1-14-9-5-4-7(10(12)15-2)6-8(9)11(13)16-3/h4-6H,1-3H3

InChIKey

VYLTWLWJTAJDSS-UHFFFAOYSA-N

Compound name

dimethyl 4-methoxybenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 224.06847 Da
Monoisotopic Mass: 1.9
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]+	225.07575	146.4
[M+Na]+	247.05769	157.8
[M+NH4]+	242.10229	152.6
[M+K]+	263.03163	153.8
[M-H]-	223.06119	146.4
[M+Na-2H]-	245.04314	151.0
[M]+	224.06792	147.7
[M]-	224.06902	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe