CID 2758026

3098-67-7

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC(=O)C1=CC(=C(C=C1OC)OC)C(=O)C

InChI

InChI=1S/C12H14O4/c1-7(13)9-5-10(8(2)14)12(16-4)6-11(9)15-3/h5-6H,1-4H3

InChIKey

NSPIPHLQGRBQKJ-UHFFFAOYSA-N

Compound name

1-(5-acetyl-2,4-dimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.0892 Da
Monoisotopic Mass: 1.2
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]+	223.096476	144.8
[M+Na]+	245.078418	153.6
[M-H]-	221.081924	149.2
[M+NH4]+	240.123023	163.6
[M+K]+	261.052358	153.1
[M+H-H2O]+	205.086460	139.1
[M+HCOO]-	267.087401	167.7
[M+CH3COO]-	281.103051	192.1
[M+Na-2H]-	243.063866	147.2
[M]+	222.08865142	150.2
[M]-	222.08974858	150.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.