CID 4650297

39127-10-1

Structural Information

Molecular Formula

C₁₇H₂₃N₂

SMILES

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

InChI

InChI=1S/C17H23N2/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16/h7-12,14-15H,2-6,13H2,1H3/q+1

InChIKey

WYJGWFYJRVCTAW-UHFFFAOYSA-N

Compound name

1-heptyl-4-pyridin-4-ylpyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 255.18613 Da
Monoisotopic Mass: 4.3
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]+	256.19341	161.5
[M+Na]+	278.17535	178.9
[M+NH4]+	273.21995	171.2
[M+K]+	294.14929	169.6
[M-H]-	254.17885	167.7
[M+Na-2H]-	276.16080	172.4
[M]+	255.18558	166.3
[M]-	255.18668	166.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe