CID 5281665

Isoscutellarein

Structural Information

Molecular Formula

C₁₅H₁₀O₆

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O

InChI

InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H

InChIKey

NXHQVROAKYDSNW-UHFFFAOYSA-N

Compound name

5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 25
References: 211
Patents: 286.04773 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]+	287.05501	159.5
[M+Na]+	309.03695	170.4
[M-H]-	285.04045	164.4
[M+NH4]+	304.08155	172.7
[M+K]+	325.01089	167.0
[M+H-H2O]+	269.04499	152.6
[M+HCOO]-	331.04593	177.4
[M+CH3COO]-	345.06158	193.5
[M+Na-2H]-	307.02240	165.1
[M]+	286.04718	161.5
[M]-	286.04828	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe