CID 212590

24589-41-1

Structural Information

Molecular Formula
C17H34NO2
SMILES
CCCCC(C)(CC)C(=O)OCC[N+]1(CCCCC1)C
InChI
InChI=1S/C17H34NO2/c1-5-7-11-17(3,6-2)16(19)20-15-14-18(4)12-9-8-10-13-18/h5-15H2,1-4H3/q+1
InChIKey
MNCRJCIWDMOOMD-UHFFFAOYSA-N
Compound name
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-ethyl-2-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.25894 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.26622 173.0
[M+Na]+ 307.24816 175.3
[M-H]- 283.25166 173.5
[M+NH4]+ 302.29276 189.3
[M+K]+ 323.22210 168.0
[M+H-H2O]+ 267.25620 169.5
[M+HCOO]- 329.25714 187.0
[M+CH3COO]- 343.27279 195.5
[M+Na-2H]- 305.23361 177.4
[M]+ 284.25839 171.6
[M]- 284.25949 171.6
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.