CID 3066197

109732-69-6

Structural Information

Molecular Formula
C15H31N2O2
SMILES
CCCCCCC[N+]1(CCN(CC1)C(=O)OCC)C
InChI
InChI=1S/C15H31N2O2/c1-4-6-7-8-9-12-17(3)13-10-16(11-14-17)15(18)19-5-2/h4-14H2,1-3H3/q+1
InChIKey
SYMFZGJSXBELNY-UHFFFAOYSA-N
Compound name
ethyl 4-heptyl-4-methylpiperazin-4-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.23856 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.24584 167.9
[M+Na]+ 294.22778 171.5
[M-H]- 270.23128 167.4
[M+NH4]+ 289.27238 183.6
[M+K]+ 310.20172 164.3
[M+H-H2O]+ 254.23582 163.2
[M+HCOO]- 316.23676 182.8
[M+CH3COO]- 330.25241 192.3
[M+Na-2H]- 292.21323 171.8
[M]+ 271.23801 167.0
[M]- 271.23911 167.0
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.