CID 9805154

Behenalkonium chloride

Structural Information

Molecular Formula
C31H58N
SMILES
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C31H58N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(2,3)30-31-27-24-23-25-28-31/h23-25,27-28H,4-22,26,29-30H2,1-3H3/q+1
InChIKey
NFEHZPZLFITKMM-UHFFFAOYSA-N
Compound name
benzyl-docosyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1469
Patents

444.45694 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.46422 227.9
[M+Na]+ 467.44616 225.8
[M-H]- 443.44966 228.8
[M+NH4]+ 462.49076 237.6
[M+K]+ 483.42010 213.9
[M+H-H2O]+ 427.45420 220.7
[M+HCOO]- 489.45514 245.3
[M+CH3COO]- 503.47079 238.9
[M+Na-2H]- 465.43161 227.8
[M]+ 444.45639 234.8
[M]- 444.45749 234.8
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

patents stripe