CID 205289

1-(beta-((2-ethylhexyl)oxy)-p-hexylphenethyl)pyridinium bromide

Structural Information

Molecular Formula
C27H42NO
SMILES
CCCCCCC1=CC=C(C=C1)C(C[N+]2=CC=CC=C2)OCC(CC)CCCC
InChI
InChI=1S/C27H42NO/c1-4-7-9-11-15-25-16-18-26(19-17-25)27(22-28-20-12-10-13-21-28)29-23-24(6-3)14-8-5-2/h10,12-13,16-21,24,27H,4-9,11,14-15,22-23H2,1-3H3/q+1
InChIKey
JGXJARLTZBNPRE-UHFFFAOYSA-N
Compound name
1-[2-(2-ethylhexoxy)-2-(4-hexylphenyl)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.32663 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.33391 211.3
[M+Na]+ 419.31585 212.2
[M-H]- 395.31935 214.2
[M+NH4]+ 414.36045 220.3
[M+K]+ 435.28979 201.0
[M+H-H2O]+ 379.32389 203.1
[M+HCOO]- 441.32483 227.5
[M+CH3COO]- 455.34048 221.4
[M+Na-2H]- 417.30130 211.0
[M]+ 396.32608 214.5
[M]- 396.32718 214.5
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.