CID 5424

Tetroquinone

Structural Information

Molecular Formula

C₆H₄O₆

SMILES

C1(=C(C(=O)C(=C(C1=O)O)O)O)O

InChI

InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H

InChIKey

DGQOCLATAPFASR-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 21
References: 6889
Patents: 172.0008 Da
Monoisotopic Mass: -0.6
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]+	173.008076	126.8
[M+Na]+	194.990018	137.4
[M-H]-	170.993524	126.6
[M+NH4]+	190.034623	145.1
[M+K]+	210.963958	135.1
[M+H-H2O]+	154.998060	122.8
[M+HCOO]-	216.999001	146.3
[M+CH3COO]-	231.014651	170.1
[M+Na-2H]-	192.975466	130.4
[M]+	172.00025142	126.0
[M]-	172.00134858	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe