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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07068 158.3
[M+Na]+ 299.05262 166.5
[M-H]- 275.05612 159.6
[M+NH4]+ 294.09722 171.2
[M+K]+ 315.02656 162.4
[M+H-H2O]+ 259.06066 152.0
[M+HCOO]- 321.06160 175.3
[M+CH3COO]- 335.07725 189.5
[M+Na-2H]- 297.03807 159.4
[M]+ 276.06285 157.5
[M]- 276.06395 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe