CID 76656

4,6-dimethoxysalicylic acid

Structural Information

Molecular Formula

C₉H₁₀O₅

SMILES

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

InChI

InChI=1S/C9H10O5/c1-13-5-3-6(10)8(9(11)12)7(4-5)14-2/h3-4,10H,1-2H3,(H,11,12)

InChIKey

LEIJLTBRQHFMDL-UHFFFAOYSA-N

Compound name

2-hydroxy-4,6-dimethoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 91
Patents: 198.05283 Da
Monoisotopic Mass: 1.6
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]+	199.060106	137.2
[M+Na]+	221.042048	146.2
[M-H]-	197.045554	139.1
[M+NH4]+	216.086653	155.6
[M+K]+	237.015988	145.3
[M+H-H2O]+	181.050090	132.0
[M+HCOO]-	243.051031	159.0
[M+CH3COO]-	257.066681	180.1
[M+Na-2H]-	219.027496	141.2
[M]+	198.05228142	140.4
[M]-	198.05337858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe