CID 386334

Nsc678116

Structural Information

Molecular Formula

C₁₆H₁₂O₆

SMILES

COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C16H12O6/c1-21-15-6-14-9(5-13(15)19)16(20)10(7-22-14)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3

InChIKey

QBTQDJARMLYKGZ-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 300.0634 Da
Monoisotopic Mass: 2.1
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]+	301.070676	163.6
[M+Na]+	323.052618	174.5
[M-H]-	299.056124	169.7
[M+NH4]+	318.097223	177.0
[M+K]+	339.026558	171.7
[M+H-H2O]+	283.060660	156.3
[M+HCOO]-	345.061601	182.8
[M+CH3COO]-	359.077251	198.5
[M+Na-2H]-	321.038066	169.1
[M]+	300.06285142	167.7
[M]-	300.06394858	167.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.