CID 6474682

Schembl25191007

Structural Information

Molecular Formula

C₁₆H₁₃BrO₃

SMILES

COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)Br)O

InChI

InChI=1S/C16H13BrO3/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,19H,1H3/b9-4+

InChIKey

AEBIZIFMJZEYHR-RUDMXATFSA-N

Compound name

(E)-1-(4-bromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 332.00482 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe