CID 3681785

4-(pyrrolidin-1-yl)phenacyl bromide

Structural Information

Molecular Formula

C₁₂H₁₄BrNO

SMILES

C1CCN(C1)C2=CC=C(C=C2)C(=O)CBr

InChI

InChI=1S/C12H14BrNO/c13-9-12(15)10-3-5-11(6-4-10)14-7-1-2-8-14/h3-6H,1-2,7-9H2

InChIKey

WLRIUCQUMKJOGT-UHFFFAOYSA-N

Compound name

2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 302
Patents: 267.02588 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]+	268.033156	155.7
[M+Na]+	290.015098	165.2
[M-H]-	266.018604	163.1
[M+NH4]+	285.059703	176.0
[M+K]+	305.989038	154.3
[M+H-H2O]+	250.023140	154.8
[M+HCOO]-	312.024081	174.5
[M+CH3COO]-	326.039731	192.2
[M+Na-2H]-	288.000546	159.2
[M]+	267.02533142	171.8
[M]-	267.02642858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe