CID 3054187

1-butyl-1-(2-hydroxyethyl)piperidinium bromide o-(pentyloxy)carbanilate

Structural Information

Molecular Formula
C23H39N2O3
SMILES
CCCCCOC1=CC=CC=C1NC(=O)OCC[N+]2(CCCCC2)CCCC
InChI
InChI=1S/C23H38N2O3/c1-3-5-12-19-27-22-14-9-8-13-21(22)24-23(26)28-20-18-25(15-6-4-2)16-10-7-11-17-25/h8-9,13-14H,3-7,10-12,15-20H2,1-2H3/p+1
InChIKey
TYYSEZVFPHOTDP-UHFFFAOYSA-O
Compound name
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.29608 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.30336 199.9
[M+Na]+ 414.28530 210.7
[M+NH4]+ 409.32990 208.2
[M+K]+ 430.25924 201.1
[M-H]- 390.28880 204.4
[M+Na-2H]- 412.27075 206.4
[M]+ 391.29553 202.9
[M]- 391.29663 202.9
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.