CID 219639

5396-18-9

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

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

InChI

InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3

InChIKey

BCEPNLMYVYJIHU-UHFFFAOYSA-N

Compound name

1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 196.07356 Da
Monoisotopic Mass: 1.9
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]+	197.08084	139.9
[M+Na]+	219.06278	152.1
[M+NH4]+	214.10738	147.0
[M+K]+	235.03672	147.6
[M-H]-	195.06628	140.5
[M+Na-2H]-	217.04823	144.9
[M]+	196.07301	141.6
[M]-	196.07411	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe