CID 208367

1-(2-ethyl-2-methylhexanoyloxypropyl)-1-methylpiperidinium iodide

Structural Information

Molecular Formula
C18H36NO2
SMILES
CCCCC(C)(CC)C(=O)OCCC[N+]1(CCCCC1)C
InChI
InChI=1S/C18H36NO2/c1-5-7-12-18(3,6-2)17(20)21-16-11-15-19(4)13-9-8-10-14-19/h5-16H2,1-4H3/q+1
InChIKey
GUJMHPVZQNGGIU-UHFFFAOYSA-N
Compound name
3-(1-methylpiperidin-1-ium-1-yl)propyl 2-ethyl-2-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.2746 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.28188 177.6
[M+Na]+ 321.26382 179.4
[M-H]- 297.26732 177.9
[M+NH4]+ 316.30842 193.3
[M+K]+ 337.23776 171.9
[M+H-H2O]+ 281.27186 173.8
[M+HCOO]- 343.27280 191.2
[M+CH3COO]- 357.28845 198.5
[M+Na-2H]- 319.24927 181.4
[M]+ 298.27405 176.6
[M]- 298.27515 176.6
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.