CID 6157469

5'-bromo-2'-hydroxy-4-methoxychalcone

Structural Information

Molecular Formula
C16H13BrO3
SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=CC(=C2)Br)O
InChI
InChI=1S/C16H13BrO3/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,19H,1H3/b8-4+
InChIKey
PFXXEJPIWIZMBL-XBXARRHUSA-N
Compound name
(E)-1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

332.00482 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01210 166.9
[M+Na]+ 354.99404 177.6
[M-H]- 330.99754 174.9
[M+NH4]+ 350.03864 183.8
[M+K]+ 370.96798 165.3
[M+H-H2O]+ 315.00208 165.8
[M+HCOO]- 377.00302 186.5
[M+CH3COO]- 391.01867 202.7
[M+Na-2H]- 352.97949 170.9
[M]+ 332.00427 186.6
[M]- 332.00537 186.6
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

No patent data available for this compound.