CID 211452

23136-18-7

Structural Information

Molecular Formula

C₁₂H₁₆BrNO

SMILES

C1CCN(C1)CCOC2=CC(=CC=C2)Br

InChI

InChI=1S/C12H16BrNO/c13-11-4-3-5-12(10-11)15-9-8-14-6-1-2-7-14/h3-5,10H,1-2,6-9H2

InChIKey

KMOFOKGTZRFKEM-UHFFFAOYSA-N

Compound name

1-[2-(3-bromophenoxy)ethyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 269.04153 Da
Monoisotopic Mass: 3.1
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]+	270.04881	156.3
[M+Na]+	292.03075	165.8
[M-H]-	268.03425	163.5
[M+NH4]+	287.07535	176.6
[M+K]+	308.00469	155.1
[M+H-H2O]+	252.03879	155.3
[M+HCOO]-	314.03973	175.8
[M+CH3COO]-	328.05538	192.3
[M+Na-2H]-	290.01620	160.9
[M]+	269.04098	173.6
[M]-	269.04208	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe