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

66
References

531
Patents

270.05283 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.060106 156.4
[M+Na]+ 293.042048 166.4
[M-H]- 269.045554 162.1
[M+NH4]+ 288.086653 172.7
[M+K]+ 309.015988 162.3
[M+H-H2O]+ 253.050090 151.0
[M+HCOO]- 315.051031 175.5
[M+CH3COO]- 329.066681 190.3
[M+Na-2H]- 291.027496 159.8
[M]+ 270.05228142 157.0
[M]- 270.05337858 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe