CID 160478

Flaviolin

Structural Information

Molecular Formula

C₁₀H₆O₅

SMILES

C1=C(C=C(C2=C1C(=O)C(=O)C=C2O)O)O

InChI

InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-13H

InChIKey

XNPCAGMCQDGQKK-UHFFFAOYSA-N

Compound name

4,5,7-trihydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 23
References: 236
Patents: 206.02153 Da
Monoisotopic Mass: 0.7
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]+	207.028806	136.5
[M+Na]+	229.010748	147.4
[M-H]-	205.014254	138.5
[M+NH4]+	224.055353	155.3
[M+K]+	244.984688	144.0
[M+H-H2O]+	189.018790	131.9
[M+HCOO]-	251.019731	156.0
[M+CH3COO]-	265.035381	179.8
[M+Na-2H]-	226.996196	141.9
[M]+	206.02098142	136.6
[M]-	206.02207858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe