CID 66346

4-acetoxy-3-methoxybenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₅

SMILES

CC(=O)OC1=C(C=C(C=C1)C(=O)O)OC

InChI

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

InChIKey

WTPDKEAYVAXNRO-UHFFFAOYSA-N

Compound name

4-acetyloxy-3-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 125
Patents: 210.05283 Da
Monoisotopic Mass: 1.4
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]+	211.06011	140.5
[M+Na]+	233.04205	148.7
[M-H]-	209.04555	143.4
[M+NH4]+	228.08665	158.7
[M+K]+	249.01599	148.3
[M+H-H2O]+	193.05009	134.8
[M+HCOO]-	255.05103	162.8
[M+CH3COO]-	269.06668	183.7
[M+Na-2H]-	231.02750	144.0
[M]+	210.05228	144.2
[M]-	210.05338	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe