CID 3052819

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

Structural Information

Molecular Formula
C24H39N2O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCC[N+]2(CCCCC2)CC=C
InChI
InChI=1S/C24H38N2O3/c1-3-5-6-7-13-20-28-23-15-10-9-14-22(23)25-24(27)29-21-19-26(16-4-2)17-11-8-12-18-26/h4,9-10,14-15H,2-3,5-8,11-13,16-21H2,1H3/p+1
InChIKey
QSUVJRHWARJEMP-UHFFFAOYSA-O
Compound name
2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.29608 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.30336 204.2
[M+Na]+ 426.28530 204.1
[M-H]- 402.28880 206.8
[M+NH4]+ 421.32990 214.5
[M+K]+ 442.25924 193.9
[M+H-H2O]+ 386.29334 196.9
[M+HCOO]- 448.29428 220.0
[M+CH3COO]- 462.30993 217.9
[M+Na-2H]- 424.27075 206.1
[M]+ 403.29553 203.2
[M]- 403.29663 203.2
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.