CID 3038090

17934-75-7

Structural Information

Molecular Formula
C14H26NO2
SMILES
CCCC(=O)O[C@@H]1CCC[N+]2([C@@H]1CCCC2)C
InChI
InChI=1S/C14H26NO2/c1-3-7-14(16)17-13-9-6-11-15(2)10-5-4-8-12(13)15/h12-13H,3-11H2,1-2H3/q+1/t12-,13-,15?/m1/s1
InChIKey
LCKBAHYAHRJXKU-HCYNLOQUSA-N
Compound name
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.19635 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.20363 158.4
[M+Na]+ 263.18557 161.6
[M-H]- 239.18907 159.9
[M+NH4]+ 258.23017 177.3
[M+K]+ 279.15951 154.1
[M+H-H2O]+ 223.19361 154.4
[M+HCOO]- 285.19455 171.7
[M+CH3COO]- 299.21020 185.5
[M+Na-2H]- 261.17102 163.5
[M]+ 240.19580 152.5
[M]- 240.19690 152.5
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.