CID 5281295

Sulfuretin

Structural Information

Molecular Formula

C₁₅H₁₀O₅

SMILES

C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O

InChI

InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-

InChIKey

RGNXWPVNPFAADO-NSIKDUERSA-N

Compound name

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 88
References: 613
Patents: 270.05283 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]+	271.06011	156.4
[M+Na]+	293.04205	166.4
[M-H]-	269.04555	162.1
[M+NH4]+	288.08665	172.7
[M+K]+	309.01599	162.3
[M+H-H2O]+	253.05009	151.0
[M+HCOO]-	315.05103	175.5
[M+CH3COO]-	329.06668	190.3
[M+Na-2H]-	291.02750	159.8
[M]+	270.05228	157.0
[M]-	270.05338	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe