CID 24703991

807343-04-0

Structural Information

Molecular Formula

C₁₀H₁₄BrN

SMILES

CCCNCC1=CC=CC=C1Br

InChI

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

InChIKey

KSMWUBSJLNWWPD-UHFFFAOYSA-N

Compound name

N-[(2-bromophenyl)methyl]propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.03096 Da
Monoisotopic Mass: 2.9
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]+	228.038236	143.2
[M+Na]+	250.020178	153.4
[M-H]-	226.023684	149.2
[M+NH4]+	245.064783	164.9
[M+K]+	265.994118	141.9
[M+H-H2O]+	210.028220	142.8
[M+HCOO]-	272.029161	165.8
[M+CH3COO]-	286.044811	190.4
[M+Na-2H]-	248.005626	151.3
[M]+	227.03041142	161.6
[M]-	227.03150858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe