CID 34749

29873-38-9

Structural Information

Molecular Formula

C₁₆H₂₂N₂

SMILES

CCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCC

InChI

InChI=1S/C16H22N2/c1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16/h5-8,11-14H,3-4,9-10H2,1-2H3/q+2

InChIKey

ZEBGBBHACLKGGZ-UHFFFAOYSA-N

Compound name

1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 242.1783 Da
Monoisotopic Mass: 3.3
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]+	243.185576	162.9
[M+Na]+	265.167518	170.2
[M-H]-	241.171024	167.1
[M+NH4]+	260.212123	177.2
[M+K]+	281.141458	154.8
[M+H-H2O]+	225.175560	159.1
[M+HCOO]-	287.176501	182.9
[M+CH3COO]-	301.192151	183.8
[M+Na-2H]-	263.152966	172.6
[M]+	242.17775142	162.0
[M]-	242.17884858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe