CID 84409

Cetyl-alpha-picolinium chloride

Structural Information

Molecular Formula

C₂₂H₄₀N

SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1C

InChI

InChI=1S/C22H40N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22(23)2/h16,18-19,21H,3-15,17,20H2,1-2H3/q+1

InChIKey

OPVAFCQZNIZLRH-UHFFFAOYSA-N

Compound name

1-hexadecyl-2-methylpyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 457
Patents: 318.31607 Da
Monoisotopic Mass: 9.1
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]+	319.323346	189.7
[M+Na]+	341.305288	192.4
[M-H]-	317.308794	189.8
[M+NH4]+	336.349893	202.9
[M+K]+	357.279228	181.8
[M+H-H2O]+	301.313330	183.5
[M+HCOO]-	363.314271	208.2
[M+CH3COO]-	377.329921	208.0
[M+Na-2H]-	339.290736	192.2
[M]+	318.31552142	194.0
[M]-	318.31661858	194.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe