CID 9899375

22248-14-2

Structural Information

Molecular Formula

C₁₁H₁₄O₅

SMILES

CC(=O)C1=C(C(=C(C=C1O)OC)OC)OC

InChI

InChI=1S/C11H14O5/c1-6(12)9-7(13)5-8(14-2)10(15-3)11(9)16-4/h5,13H,1-4H3

InChIKey

MLYYVUJNBLMMPE-UHFFFAOYSA-N

Compound name

1-(6-hydroxy-2,3,4-trimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 36
Patents: 226.08412 Da
Monoisotopic Mass: 1.7
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]+	227.091396	144.7
[M+Na]+	249.073338	154.3
[M-H]-	225.076844	148.1
[M+NH4]+	244.117943	163.1
[M+K]+	265.047278	153.9
[M+H-H2O]+	209.081380	139.2
[M+HCOO]-	271.082321	167.4
[M+CH3COO]-	285.097971	189.9
[M+Na-2H]-	247.058786	147.7
[M]+	226.08357142	151.1
[M]-	226.08466858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe