CID 68086

Khellinone

Structural Information

Molecular Formula
C12H12O5
SMILES
CC(=O)C1=C(C2=C(C(=C1O)OC)OC=C2)OC
InChI
InChI=1S/C12H12O5/c1-6(13)8-9(14)12(16-3)11-7(4-5-17-11)10(8)15-2/h4-5,14H,1-3H3
InChIKey
GEUAWNMVARSYHO-UHFFFAOYSA-N
Compound name
1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

323
Patents

236.06847 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.075746 146.4
[M+Na]+ 259.057688 157.8
[M-H]- 235.061194 151.9
[M+NH4]+ 254.102293 165.9
[M+K]+ 275.031628 157.2
[M+H-H2O]+ 219.065730 141.5
[M+HCOO]- 281.066671 169.8
[M+CH3COO]- 295.082321 190.1
[M+Na-2H]- 257.043136 151.5
[M]+ 236.06792142 154.7
[M]- 236.06901858 154.7
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