CID 3054203

1-benzyl-1-(2-hydroxyethyl)piperidinium chloride o-(pentyloxy)carbanilate

Structural Information

Molecular Formula
C26H37N2O3
SMILES
CCCCCOC1=CC=CC=C1NC(=O)OCC[N+]2(CCCCC2)CC3=CC=CC=C3
InChI
InChI=1S/C26H36N2O3/c1-2-3-12-20-30-25-16-9-8-15-24(25)27-26(29)31-21-19-28(17-10-5-11-18-28)22-23-13-6-4-7-14-23/h4,6-9,13-16H,2-3,5,10-12,17-22H2,1H3/p+1
InChIKey
BTVSXCBELAAQTH-UHFFFAOYSA-O
Compound name
2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.28043 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.28771 208.3
[M+Na]+ 448.26965 221.3
[M+NH4]+ 443.31425 217.2
[M+K]+ 464.24359 210.6
[M-H]- 424.27315 215.5
[M+Na-2H]- 446.25510 218.1
[M]+ 425.27988 212.6
[M]- 425.28098 212.6
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.