CID 3054195

1-(2-hydroxyethyl)-1-octylpiperidinium bromide o-(pentyloxy)carbanilate

Structural Information

Molecular Formula
C27H47N2O3
SMILES
CCCCCCCC[N+]1(CCCCC1)CCOC(=O)NC2=CC=CC=C2OCCCCC
InChI
InChI=1S/C27H46N2O3/c1-3-5-7-8-9-13-19-29(20-14-10-15-21-29)22-24-32-27(30)28-25-17-11-12-18-26(25)31-23-16-6-4-2/h11-12,17-18H,3-10,13-16,19-24H2,1-2H3/p+1
InChIKey
JOZVHKGLGHNIKT-UHFFFAOYSA-O
Compound name
2-(1-octylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.35867 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.36595 218.3
[M+Na]+ 470.34789 216.6
[M-H]- 446.35139 220.2
[M+NH4]+ 465.39249 226.9
[M+K]+ 486.32183 206.3
[M+H-H2O]+ 430.35593 210.3
[M+HCOO]- 492.35687 232.8
[M+CH3COO]- 506.37252 227.6
[M+Na-2H]- 468.33334 218.6
[M]+ 447.35812 219.0
[M]- 447.35922 219.0
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

No patent data available for this compound.