CID 54336

79010-27-8

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₂

SMILES

CC(=O)C1=C(C=CC(=C1)Br)OCCN2CCCC2

InChI

InChI=1S/C14H18BrNO2/c1-11(17)13-10-12(15)4-5-14(13)18-9-8-16-6-2-3-7-16/h4-5,10H,2-3,6-9H2,1H3

InChIKey

YEXVGGMQLNFKAH-UHFFFAOYSA-N

Compound name

1-[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.0521 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]+	312.059376	166.9
[M+Na]+	334.041318	176.3
[M-H]-	310.044824	174.3
[M+NH4]+	329.085923	185.7
[M+K]+	350.015258	165.4
[M+H-H2O]+	294.049360	165.7
[M+HCOO]-	356.050301	185.2
[M+CH3COO]-	370.065951	200.7
[M+Na-2H]-	332.026766	168.8
[M]+	311.05155142	185.4
[M]-	311.05264858	185.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe