CID 3054183

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

Structural Information

Molecular Formula
C21H35N2O3
SMILES
CCCCCOC1=CC=CC=C1NC(=O)OCC[N+]2(CCCCC2)CC
InChI
InChI=1S/C21H34N2O3/c1-3-5-11-17-25-20-13-8-7-12-19(20)22-21(24)26-18-16-23(4-2)14-9-6-10-15-23/h7-8,12-13H,3-6,9-11,14-18H2,1-2H3/p+1
InChIKey
ZYTZFHMIWDHLKO-UHFFFAOYSA-O
Compound name
2-(1-ethylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.26477 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.27205 192.2
[M+Na]+ 386.25399 193.2
[M-H]- 362.25749 195.4
[M+NH4]+ 381.29859 204.3
[M+K]+ 402.22793 184.2
[M+H-H2O]+ 346.26203 185.4
[M+HCOO]- 408.26297 208.8
[M+CH3COO]- 422.27862 209.9
[M+Na-2H]- 384.23944 195.6
[M]+ 363.26422 190.8
[M]- 363.26532 190.8
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.