CID 3604

Hexamethonium

Structural Information

Molecular Formula

C₁₂H₃₀N₂

SMILES

C[N+](C)(C)CCCCCC[N+](C)(C)C

InChI

InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2

InChIKey

VZJFGSRCJCXDSG-UHFFFAOYSA-N

Compound name

trimethyl-[6-(trimethylazaniumyl)hexyl]azanium

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2858
References: 32259
Patents: 202.2409 Da
Monoisotopic Mass: 1.8
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]+	203.24818	148.8
[M+Na]+	225.23012	161.7
[M+NH4]+	220.27472	159.3
[M+K]+	241.20406	156.5
[M-H]-	201.23362	153.5
[M+Na-2H]-	223.21557	155.3
[M]+	202.24035	152.8
[M]-	202.24145	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe