CID 60658026

1864074-84-9

Structural Information

Molecular Formula

C₁₂H₁₄BrN₃

SMILES

C1=CC=C(C(=C1)CNCCN2C=CN=C2)Br

InChI

InChI=1S/C12H14BrN3/c13-12-4-2-1-3-11(12)9-14-5-7-16-8-6-15-10-16/h1-4,6,8,10,14H,5,7,9H2

InChIKey

MJDXPHYFNFNTNG-UHFFFAOYSA-N

Compound name

N-[(2-bromophenyl)methyl]-2-imidazol-1-ylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.0371 Da
Monoisotopic Mass: 1.7
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]+	280.044376	154.5
[M+Na]+	302.026318	165.1
[M-H]-	278.029824	161.0
[M+NH4]+	297.070923	173.0
[M+K]+	318.000258	153.0
[M+H-H2O]+	262.034360	152.1
[M+HCOO]-	324.035301	176.4
[M+CH3COO]-	338.050951	196.8
[M+Na-2H]-	300.011766	161.8
[M]+	279.03655142	173.1
[M]-	279.03764858	173.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.