CID 98579

Stipitatonate

Structural Information

Molecular Formula

C₉H₄O₆

SMILES

C1=C2C(=C(C=C(C1=O)O)O)C(=O)OC2=O

InChI

InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)

InChIKey

IECSWTFJOUGQFO-UHFFFAOYSA-N

Compound name

6,8-dihydroxycyclohepta[c]furan-1,3,5-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 30
Patents: 208.0008 Da
Monoisotopic Mass: 0.2
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]+	209.00808	132.6
[M+Na]+	230.99002	142.2
[M-H]-	206.99352	138.0
[M+NH4]+	226.03462	151.0
[M+K]+	246.96396	145.3
[M+H-H2O]+	190.99806	129.6
[M+HCOO]-	252.99900	153.3
[M+CH3COO]-	267.01465	182.3
[M+Na-2H]-	228.97547	137.5
[M]+	208.00025	132.8
[M]-	208.00135	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe