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 201.0
[M+Na]+ 414.28530 201.1
[M-H]- 390.28880 203.7
[M+NH4]+ 409.32990 211.9
[M+K]+ 430.25924 191.7
[M+H-H2O]+ 374.29334 193.8
[M+HCOO]- 436.29428 216.9
[M+CH3COO]- 450.30993 215.9
[M+Na-2H]- 412.27075 203.3
[M]+ 391.29553 200.3
[M]- 391.29663 200.3
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.