CID 457590

90389-92-7

Structural Information

Molecular Formula

C₁₀H₁₄BrN

SMILES

CCCNCC1=CC(=CC=C1)Br

InChI

InChI=1S/C10H14BrN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7,12H,2,6,8H2,1H3

InChIKey

NNTZFDZBCNIHRX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 227.03096 Da
Monoisotopic Mass: 3.2
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]+	228.03824	143.2
[M+Na]+	250.02018	153.4
[M-H]-	226.02368	149.2
[M+NH4]+	245.06478	164.9
[M+K]+	265.99412	141.9
[M+H-H2O]+	210.02822	142.8
[M+HCOO]-	272.02916	165.8
[M+CH3COO]-	286.04481	190.4
[M+Na-2H]-	248.00563	151.3
[M]+	227.03041	161.6
[M]-	227.03151	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe