CID 3044388

Beta-(3,4-dihydroxyphenyl)-2,3,4-trihydroxyacetophenone

Structural Information

Molecular Formula

C₁₄H₁₂O₆

SMILES

C1=CC(=C(C=C1CC(=O)C2=C(C(=C(C=C2)O)O)O)O)O

InChI

InChI=1S/C14H12O6/c15-9-3-1-7(6-12(9)18)5-11(17)8-2-4-10(16)14(20)13(8)19/h1-4,6,15-16,18-20H,5H2

InChIKey

LJCVUKQHTRALER-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.0634 Da
Monoisotopic Mass: 2.0
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]+	277.070676	158.3
[M+Na]+	299.052618	166.5
[M-H]-	275.056124	159.6
[M+NH4]+	294.097223	171.2
[M+K]+	315.026558	162.4
[M+H-H2O]+	259.060660	152.0
[M+HCOO]-	321.061601	175.3
[M+CH3COO]-	335.077251	189.5
[M+Na-2H]-	297.038066	159.4
[M]+	276.06285142	157.5
[M]-	276.06394858	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe