CID 3054189

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

Structural Information

Molecular Formula
C24H41N2O3
SMILES
CCCCC[N+]1(CCCCC1)CCOC(=O)NC2=CC=CC=C2OCCCCC
InChI
InChI=1S/C24H40N2O3/c1-3-5-10-16-26(17-11-7-12-18-26)19-21-29-24(27)25-22-14-8-9-15-23(22)28-20-13-6-4-2/h8-9,14-15H,3-7,10-13,16-21H2,1-2H3/p+1
InChIKey
BLQAUILTDYDICW-UHFFFAOYSA-O
Compound name
2-(1-pentylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.3117 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.31898 205.3
[M+Na]+ 428.30092 205.0
[M-H]- 404.30442 207.9
[M+NH4]+ 423.34552 215.7
[M+K]+ 444.27486 195.4
[M+H-H2O]+ 388.30896 197.9
[M+HCOO]- 450.30990 220.9
[M+CH3COO]- 464.32555 218.8
[M+Na-2H]- 426.28637 207.2
[M]+ 405.31115 205.0
[M]- 405.31225 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.