CID 5408021

3-(4-bromophenyl)-5,7-dihydroxy-4h-chromen-4-one

Structural Information

Molecular Formula
C15H9BrO4
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)Br
InChI
InChI=1S/C15H9BrO4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H
InChIKey
TWOWQJIYFREVJJ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

331.9684 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.97568 164.8
[M+Na]+ 354.95762 177.9
[M-H]- 330.96112 174.0
[M+NH4]+ 350.00222 181.2
[M+K]+ 370.93156 167.0
[M+H-H2O]+ 314.96566 163.9
[M+HCOO]- 376.96660 182.9
[M+CH3COO]- 390.98225 178.9
[M+Na-2H]- 352.94307 172.1
[M]+ 331.96785 185.3
[M]- 331.96895 185.3
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