CID 225680

Acetyl syringic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₆

SMILES

CC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC

InChI

InChI=1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)

InChIKey

VEJHIZHVFWVWRQ-UHFFFAOYSA-N

Compound name

4-acetyloxy-3,5-dimethoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 240.06339 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]+	241.07067	146.7
[M+Na]+	263.05261	155.3
[M-H]-	239.05611	149.8
[M+NH4]+	258.09721	164.0
[M+K]+	279.02655	155.4
[M+H-H2O]+	223.06065	140.9
[M+HCOO]-	285.06159	168.9
[M+CH3COO]-	299.07724	190.2
[M+Na-2H]-	261.03806	149.2
[M]+	240.06284	152.7
[M]-	240.06394	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe