CID 36611

Ns00120850

Structural Information

Molecular Formula

C₁₇H₂₂BrN₃

SMILES

CCN(C)CCN(CC1=CC=C(C=C1)Br)C2=CC=CC=N2

InChI

InChI=1S/C17H22BrN3/c1-3-20(2)12-13-21(17-6-4-5-11-19-17)14-15-7-9-16(18)10-8-15/h4-11H,3,12-14H2,1-2H3

InChIKey

CVDWZZYMAPXHMF-UHFFFAOYSA-N

Compound name

N'-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-N'-pyridin-2-ylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 347.0997 Da
Monoisotopic Mass: 4.4
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]+	348.106976	175.2
[M+Na]+	370.088918	182.6
[M-H]-	346.092424	184.5
[M+NH4]+	365.133523	191.1
[M+K]+	386.062858	171.7
[M+H-H2O]+	330.096960	171.2
[M+HCOO]-	392.097901	197.4
[M+CH3COO]-	406.113551	219.2
[M+Na-2H]-	368.074366	181.0
[M]+	347.09915142	195.6
[M]-	347.10024858	195.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.