CID 5072271

1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one

Structural Information

Molecular Formula

C₁₃H₁₆BrNO₂

SMILES

CCN(CC)C=CC(=O)C1=C(C=CC(=C1)Br)O

InChI

InChI=1S/C13H16BrNO2/c1-3-15(4-2)8-7-13(17)11-9-10(14)5-6-12(11)16/h5-9,16H,3-4H2,1-2H3

InChIKey

WGCAWTUPPWTJJF-UHFFFAOYSA-N

Compound name

1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 297.03644 Da
Monoisotopic Mass: 3.6
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]+	298.043716	160.4
[M+Na]+	320.025658	169.9
[M-H]-	296.029164	166.3
[M+NH4]+	315.070263	179.1
[M+K]+	335.999598	158.4
[M+H-H2O]+	280.033700	159.1
[M+HCOO]-	342.034641	180.7
[M+CH3COO]-	356.050291	203.0
[M+Na-2H]-	318.011106	163.7
[M]+	297.03589142	180.0
[M]-	297.03698858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe