CID 3054199

1-decyl-1-(2-hydroxyethyl)piperidinium bromide o-(pentyloxy)carbanilate

Structural Information

Molecular Formula
C29H51N2O3
SMILES
CCCCCCCCCC[N+]1(CCCCC1)CCOC(=O)NC2=CC=CC=C2OCCCCC
InChI
InChI=1S/C29H50N2O3/c1-3-5-7-8-9-10-11-15-21-31(22-16-12-17-23-31)24-26-34-29(32)30-27-19-13-14-20-28(27)33-25-18-6-4-2/h13-14,19-20H,3-12,15-18,21-26H2,1-2H3/p+1
InChIKey
RGZPBRIDLWRERL-UHFFFAOYSA-O
Compound name
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.38995 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.39723 226.8
[M+Na]+ 498.37917 224.2
[M-H]- 474.38267 228.3
[M+NH4]+ 493.42377 234.2
[M+K]+ 514.35311 213.5
[M+H-H2O]+ 458.38721 218.4
[M+HCOO]- 520.38815 240.6
[M+CH3COO]- 534.40380 233.4
[M+Na-2H]- 496.36462 226.1
[M]+ 475.38940 228.2
[M]- 475.39050 228.2
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.