CID 5366949

1004554-37-3

Structural Information

Molecular Formula

C₁₆H₁₃BrO₂

SMILES

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

InChI

InChI=1S/C16H13BrO2/c1-19-15-4-2-3-12(11-15)5-10-16(18)13-6-8-14(17)9-7-13/h2-11H,1H3/b10-5+

InChIKey

GFECHTODZQBLOA-BJMVGYQFSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 7
Patents: 316.0099 Da
Monoisotopic Mass: 4.6
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]+	317.01718	164.0
[M+Na]+	338.99912	174.5
[M-H]-	315.00262	173.0
[M+NH4]+	334.04372	182.1
[M+K]+	354.97306	162.5
[M+H-H2O]+	299.00716	162.9
[M+HCOO]-	361.00810	184.9
[M+CH3COO]-	375.02375	202.0
[M+Na-2H]-	336.98457	169.1
[M]+	316.00935	183.8
[M]-	316.01045	183.8

Literature stripe

literature stripe

Patent stripe

patents stripe