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
6
Annotation Hits

2859
References

36619
Patents

202.2409 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.24818 145.4
[M+Na]+ 225.23012 150.3
[M-H]- 201.23362 148.6
[M+NH4]+ 220.27472 165.7
[M+K]+ 241.20406 140.1
[M+H-H2O]+ 185.23816 146.2
[M+HCOO]- 247.23910 168.2
[M+CH3COO]- 261.25475 189.4
[M+Na-2H]- 223.21557 157.4
[M]+ 202.24035 146.8
[M]- 202.24145 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe