CID 12543919

22089-12-9

Structural Information

Molecular Formula

C₉H₁₀O₄

SMILES

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

InChI

InChI=1S/C9H10O4/c1-5(10)6-3-8(12)9(13-2)4-7(6)11/h3-4,11-12H,1-2H3

InChIKey

TXBDGLVJCSOBLF-UHFFFAOYSA-N

Compound name

1-(2,5-dihydroxy-4-methoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 70
Patents: 182.0579 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]+	183.06518	134.4
[M+Na]+	205.04712	143.6
[M-H]-	181.05062	136.4
[M+NH4]+	200.09172	153.6
[M+K]+	221.02106	142.1
[M+H-H2O]+	165.05516	129.5
[M+HCOO]-	227.05610	156.1
[M+CH3COO]-	241.07175	177.9
[M+Na-2H]-	203.03257	138.5
[M]+	182.05735	136.2
[M]-	182.05845	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe