CID 3052807

1-butyl-1-(2-hydroxyethyl)piperidinium bromide o-(heptyloxy)carbanilate

Structural Information

Molecular Formula
C25H43N2O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCC[N+]2(CCCCC2)CCCC
InChI
InChI=1S/C25H42N2O3/c1-3-5-7-8-14-21-29-24-16-11-10-15-23(24)26-25(28)30-22-20-27(17-6-4-2)18-12-9-13-19-27/h10-11,15-16H,3-9,12-14,17-22H2,1-2H3/p+1
InChIKey
PZASSGGDKPLPPU-UHFFFAOYSA-O
Compound name
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.32736 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.33464 209.7
[M+Na]+ 442.31658 208.9
[M-H]- 418.32008 212.0
[M+NH4]+ 437.36118 219.5
[M+K]+ 458.29052 199.1
[M+H-H2O]+ 402.32462 202.1
[M+HCOO]- 464.32556 224.9
[M+CH3COO]- 478.34121 221.7
[M+Na-2H]- 440.30203 211.0
[M]+ 419.32681 209.7
[M]- 419.32791 209.7
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.