CID 80458

6272-27-1

Structural Information

Molecular Formula

C₈H₆O₄

SMILES

C1C(=O)C2=C(O1)C(=C(C=C2)O)O

InChI

InChI=1S/C8H6O4/c9-5-2-1-4-6(10)3-12-8(4)7(5)11/h1-2,9,11H,3H2

InChIKey

ZDHCVQNIRWDINX-UHFFFAOYSA-N

Compound name

6,7-dihydroxy-1-benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 13
Patents: 166.02661 Da
Monoisotopic Mass: 0.8
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]+	167.03389	129.1
[M+Na]+	189.01583	140.8
[M+NH4]+	184.06043	137.1
[M+K]+	204.98977	138.6
[M-H]-	165.01933	130.7
[M+Na-2H]-	187.00128	132.5
[M]+	166.02606	131.0
[M]-	166.02716	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe