CID 539869

3,5-diacetoxybenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₆

SMILES

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

InChI

InChI=1S/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)

InChIKey

QBTDQJMLMVEUTQ-UHFFFAOYSA-N

Compound name

3,5-diacetyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 164
Patents: 238.04774 Da
Monoisotopic Mass: 1.8
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]+	239.05502	148.7
[M+Na]+	261.03696	158.7
[M+NH4]+	256.08156	153.5
[M+K]+	277.01090	156.3
[M-H]-	237.04046	147.1
[M+Na-2H]-	259.02241	151.8
[M]+	238.04719	149.2
[M]-	238.04829	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe