CID 31203

Cetalkonium

Structural Information

Molecular Formula
C25H46N
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1
InChIKey
QDYLMAYUEZBUFO-UHFFFAOYSA-N
Compound name
benzyl-hexadecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

108
References

19244
Patents

360.36304 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.370316 200.9
[M+Na]+ 383.352258 201.4
[M-H]- 359.355764 203.1
[M+NH4]+ 378.396863 214.1
[M+K]+ 399.326198 191.0
[M+H-H2O]+ 343.360300 195.0
[M+HCOO]- 405.361241 220.4
[M+CH3COO]- 419.376891 221.2
[M+Na-2H]- 381.337706 204.0
[M]+ 360.36249142 205.6
[M]- 360.36358858 205.6
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