CID 5270547

5-methoxy-8-bromoflavanone

Structural Information

Molecular Formula
C16H13BrO3
SMILES
COC1=C2C(=O)CC(OC2=C(C=C1)Br)C3=CC=CC=C3
InChI
InChI=1S/C16H13BrO3/c1-19-13-8-7-11(17)16-15(13)12(18)9-14(20-16)10-5-3-2-4-6-10/h2-8,14H,9H2,1H3
InChIKey
PCFYWBOTVWPVDR-UHFFFAOYSA-N
Compound name
8-bromo-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

332.00482 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01210 168.0
[M+Na]+ 354.99404 179.3
[M-H]- 330.99754 178.6
[M+NH4]+ 350.03864 185.4
[M+K]+ 370.96798 169.3
[M+H-H2O]+ 315.00208 166.8
[M+HCOO]- 377.00302 186.0
[M+CH3COO]- 391.01867 181.9
[M+Na-2H]- 352.97949 174.5
[M]+ 332.00427 187.8
[M]- 332.00537 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe