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 209.9
[M+Na]+ 448.26965 209.6
[M-H]- 424.27315 215.5
[M+NH4]+ 443.31425 218.6
[M+K]+ 464.24359 199.0
[M+H-H2O]+ 408.27769 200.7
[M+HCOO]- 470.27863 225.8
[M+CH3COO]- 484.29428 220.6
[M+Na-2H]- 446.25510 212.7
[M]+ 425.27988 207.3
[M]- 425.28098 207.3
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.