CID 4962316

852956-36-6

Structural Information

Molecular Formula

C₁₀H₁₀O₅

SMILES

COC1=CC(=CC2=C1OCCO2)C(=O)O

InChI

InChI=1S/C10H10O5/c1-13-7-4-6(10(11)12)5-8-9(7)15-3-2-14-8/h4-5H,2-3H2,1H3,(H,11,12)

InChIKey

VASJKANHKVOTDC-UHFFFAOYSA-N

Compound name

5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 29
Patents: 210.05283 Da
Monoisotopic Mass: 1.1
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	140.1
[M+Na]+	233.042048	147.9
[M-H]-	209.045554	144.8
[M+NH4]+	228.086653	156.7
[M+K]+	249.015988	149.1
[M+H-H2O]+	193.050090	134.3
[M+HCOO]-	255.051031	158.3
[M+CH3COO]-	269.066681	183.1
[M+Na-2H]-	231.027496	148.0
[M]+	210.05228142	142.5
[M]-	210.05337858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe