CID 3066314

109964-28-5

Structural Information

Molecular Formula
C18H33N2O2
SMILES
CCCCCCCC[N+]1(CCN(CC1)C(=O)OCC)CC#C
InChI
InChI=1S/C18H33N2O2/c1-4-7-8-9-10-11-15-20(14-5-2)16-12-19(13-17-20)18(21)22-6-3/h2H,4,6-17H2,1,3H3/q+1
InChIKey
RRCSLCBFMOLDGZ-UHFFFAOYSA-N
Compound name
ethyl 4-octyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.2542 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.26148 171.3
[M+Na]+ 332.24342 176.7
[M-H]- 308.24692 169.3
[M+NH4]+ 327.28802 183.7
[M+K]+ 348.21736 167.1
[M+H-H2O]+ 292.25146 160.1
[M+HCOO]- 354.25240 180.5
[M+CH3COO]- 368.26805 205.8
[M+Na-2H]- 330.22887 173.4
[M]+ 309.25365 165.6
[M]- 309.25475 165.6
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.