CID 209973

20808-95-1

Structural Information

Molecular Formula

C₁₃H₁₈BrNO₂

SMILES

CCC(=O)C1=C(C=CC(=C1)Br)OCCN(C)C

InChI

InChI=1S/C13H18BrNO2/c1-4-12(16)11-9-10(14)5-6-13(11)17-8-7-15(2)3/h5-6,9H,4,7-8H2,1-3H3

InChIKey

ZZEIJMDXPJOQCT-UHFFFAOYSA-N

Compound name

1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.0521 Da
Monoisotopic Mass: 2.8
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]+	300.059376	161.0
[M+Na]+	322.041318	170.7
[M-H]-	298.044824	168.2
[M+NH4]+	317.085923	180.5
[M+K]+	338.015258	160.7
[M+H-H2O]+	282.049360	159.5
[M+HCOO]-	344.050301	182.6
[M+CH3COO]-	358.065951	206.8
[M+Na-2H]-	320.026766	164.9
[M]+	299.05155142	183.3
[M]-	299.05264858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.