CID 5281707

Coumestrol

Structural Information

Molecular Formula
C15H8O5
SMILES
C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
InChI
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChIKey
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

501
References

4351
Patents

268.03717 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.044446 151.6
[M+Na]+ 291.026388 166.1
[M-H]- 267.029894 159.4
[M+NH4]+ 286.070993 169.8
[M+K]+ 307.000328 163.6
[M+H-H2O]+ 251.034430 146.3
[M+HCOO]- 313.035371 173.2
[M+CH3COO]- 327.051021 166.6
[M+Na-2H]- 289.011836 162.0
[M]+ 268.03662142 159.8
[M]- 268.03771858 159.8
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