CID 80087

Dimethyl 4-hydroxyisophthalate

Structural Information

Molecular Formula

C₁₀H₁₀O₅

SMILES

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

InChI

InChI=1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3

InChIKey

ALBUJVBOIXVVLS-UHFFFAOYSA-N

Compound name

dimethyl 4-hydroxybenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 261
Patents: 210.05283 Da
Monoisotopic Mass: 2.2
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]+	211.060106	140.7
[M+Na]+	233.042048	149.0
[M-H]-	209.045554	143.7
[M+NH4]+	228.086653	159.1
[M+K]+	249.015988	148.6
[M+H-H2O]+	193.050090	135.1
[M+HCOO]-	255.051031	163.0
[M+CH3COO]-	269.066681	183.1
[M+Na-2H]-	231.027496	144.2
[M]+	210.05228142	144.3
[M]-	210.05337858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe