CID 3052864

Piperidinium, 1-(2-((((2-(heptyloxy)phenyl)amino)carbonyl)oxy)ethyl)-1-methyl-, bromide

Structural Information

Molecular Formula
C22H37N2O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCC[N+]2(CCCCC2)C
InChI
InChI=1S/C22H36N2O3/c1-3-4-5-6-12-18-26-21-14-9-8-13-20(21)23-22(25)27-19-17-24(2)15-10-7-11-16-24/h8-9,13-14H,3-7,10-12,15-19H2,1-2H3/p+1
InChIKey
APIUGCSICXNSMY-UHFFFAOYSA-O
Compound name
2-(1-methylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.28043 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.28771 196.6
[M+Na]+ 400.26965 197.1
[M-H]- 376.27315 199.6
[M+NH4]+ 395.31425 208.1
[M+K]+ 416.24359 188.0
[M+H-H2O]+ 360.27769 189.6
[M+HCOO]- 422.27863 212.9
[M+CH3COO]- 436.29428 212.9
[M+Na-2H]- 398.25510 199.5
[M]+ 377.27988 195.6
[M]- 377.28098 195.6
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.