CID 5004

Quinalizarin

Structural Information

Molecular Formula

C₁₄H₈O₆

SMILES

C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)O)O

InChI

InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H

InChIKey

VBHKTXLEJZIDJF-UHFFFAOYSA-N

Compound name

1,2,5,8-tetrahydroxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 68
References: 2308
Patents: 272.03207 Da
Monoisotopic Mass: 2.5
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]+	273.03935	153.5
[M+Na]+	295.02129	164.8
[M-H]-	271.02479	155.3
[M+NH4]+	290.06589	169.9
[M+K]+	310.99523	160.3
[M+H-H2O]+	255.02933	148.2
[M+HCOO]-	317.03027	169.7
[M+CH3COO]-	331.04592	193.1
[M+Na-2H]-	293.00674	158.3
[M]+	272.03152	154.2
[M]-	272.03262	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe