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

11792
Patents

318.31607 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.32335 187.1
[M+Na]+ 341.30529 188.9
[M-H]- 317.30879 189.9
[M+NH4]+ 336.34989 202.0
[M+K]+ 357.27923 179.2
[M+H-H2O]+ 301.31333 181.8
[M+HCOO]- 363.31427 207.7
[M+CH3COO]- 377.32992 212.3
[M+Na-2H]- 339.29074 191.8
[M]+ 318.31552 190.7
[M]- 318.31662 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.