CID 2335

Benzethonium

Structural Information

Molecular Formula
C27H42NO2
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
InChI
InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
InChIKey
SIYLLGKDQZGJHK-UHFFFAOYSA-N
Compound name
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

360
References

85219
Patents

412.32156 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.32884 207.0
[M+Na]+ 435.31078 220.1
[M+NH4]+ 430.35538 214.9
[M+K]+ 451.28472 212.7
[M-H]- 411.31428 212.5
[M+Na-2H]- 433.29623 215.6
[M]+ 412.32101 211.2
[M]- 412.32211 211.2
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