CID 10705422

199522-78-6

Structural Information

Molecular Formula

C₉H₁₄BrN₃

SMILES

C1=CC(=NC=C1Br)NCCCCN

InChI

InChI=1S/C9H14BrN3/c10-8-3-4-9(13-7-8)12-6-2-1-5-11/h3-4,7H,1-2,5-6,11H2,(H,12,13)

InChIKey

VKFSFYVDNIXBMQ-UHFFFAOYSA-N

Compound name

N'-(5-bromo-2-pyridinyl)butane-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.03711 Da
Monoisotopic Mass: 1.6
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]+	244.044386	145.2
[M+Na]+	266.026328	154.7
[M-H]-	242.029834	149.2
[M+NH4]+	261.070933	164.2
[M+K]+	282.000268	142.6
[M+H-H2O]+	226.034370	143.1
[M+HCOO]-	288.035311	167.1
[M+CH3COO]-	302.050961	193.9
[M+Na-2H]-	264.011776	153.1
[M]+	243.03656142	161.9
[M]-	243.03765858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.