CID 457591

60509-39-9

Structural Information

Molecular Formula

C₁₁H₁₆BrN

SMILES

CCCCNCC1=CC(=CC=C1)Br

InChI

InChI=1S/C11H16BrN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h4-6,8,13H,2-3,7,9H2,1H3

InChIKey

WBAYBKZTZNUUAS-UHFFFAOYSA-N

Compound name

N-[(3-bromophenyl)methyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 241.04662 Da
Monoisotopic Mass: 3.5
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]+	242.05390	147.9
[M+Na]+	264.03584	157.6
[M-H]-	240.03934	153.6
[M+NH4]+	259.08044	168.9
[M+K]+	280.00978	145.8
[M+H-H2O]+	224.04388	147.1
[M+HCOO]-	286.04482	170.0
[M+CH3COO]-	300.06047	193.2
[M+Na-2H]-	262.02129	155.3
[M]+	241.04607	166.5
[M]-	241.04717	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe