CID 29564

Benzoxonium

Structural Information

Molecular Formula
C23H42NO2
SMILES
CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1
InChI
InChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1
InChIKey
BTAFSOGRDASALR-UHFFFAOYSA-N
Compound name
benzyl-dodecyl-bis(2-hydroxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

19
References

2410
Patents

364.32156 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.32884 198.0
[M+Na]+ 387.31078 198.3
[M-H]- 363.31428 197.8
[M+NH4]+ 382.35538 209.5
[M+K]+ 403.28472 187.6
[M+H-H2O]+ 347.31882 192.6
[M+HCOO]- 409.31976 215.7
[M+CH3COO]- 423.33541 213.4
[M+Na-2H]- 385.29623 201.7
[M]+ 364.32101 201.0
[M]- 364.32211 201.0
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