CID 3039937

Wv 740

Structural Information

Molecular Formula

C₁₆H₂₀BrN₃

SMILES

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

InChI

InChI=1S/C16H20BrN3/c1-19(2)10-11-20(16-8-3-4-9-18-16)13-14-6-5-7-15(17)12-14/h3-9,12H,10-11,13H2,1-2H3

InChIKey

DFSVTFVUTHOMSK-UHFFFAOYSA-N

Compound name

N'-[(3-bromophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 333.08405 Da
Monoisotopic Mass: 4.0
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]+	334.091326	170.6
[M+Na]+	356.073268	178.5
[M-H]-	332.076774	180.1
[M+NH4]+	351.117873	187.1
[M+K]+	372.047208	167.8
[M+H-H2O]+	316.081310	166.8
[M+HCOO]-	378.082251	193.2
[M+CH3COO]-	392.097901	216.4
[M+Na-2H]-	354.058716	177.0
[M]+	333.08350142	190.7
[M]-	333.08459858	190.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe