CID 67050

Rhodizonic acid

Structural Information

Molecular Formula

C₆H₂O₆

SMILES

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

InChI

InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H

InChIKey

WCJLIWFWHPOTAC-UHFFFAOYSA-N

Compound name

5,6-dihydroxycyclohex-5-ene-1,2,3,4-tetrone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 44
References: 1408
Patents: 169.98514 Da
Monoisotopic Mass: -1.0
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]+	170.99242	120.3
[M+Na]+	192.97436	133.4
[M-H]-	168.97786	123.5
[M+NH4]+	188.01896	140.2
[M+K]+	208.94830	131.5
[M+H-H2O]+	152.98240	116.0
[M+HCOO]-	214.98334	144.8
[M+CH3COO]-	228.99899	172.8
[M+Na-2H]-	190.95981	126.0
[M]+	169.98459	123.3
[M]-	169.98569	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe