CID 2330

Benzalkonium

Structural Information

Molecular Formula
C22H40N
SMILES
CCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1
InChIKey
VVZBFOKBSDGVGZ-UHFFFAOYSA-N
Compound name
benzyl-dimethyl-tridecylazanium
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

2698
References

11969
Patents

318.31607 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.323346 187.1
[M+Na]+ 341.305288 188.9
[M-H]- 317.308794 189.9
[M+NH4]+ 336.349893 202.0
[M+K]+ 357.279228 179.2
[M+H-H2O]+ 301.313330 181.8
[M+HCOO]- 363.314271 207.7
[M+CH3COO]- 377.329921 212.3
[M+Na-2H]- 339.290736 191.8
[M]+ 318.31552142 190.7
[M]- 318.31661858 190.7
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