CID 3038089

17934-72-4

Structural Information

Molecular Formula
C13H24NO2
SMILES
CCC(=O)O[C@@H]1CCC[N+]2([C@@H]1CCCC2)C
InChI
InChI=1S/C13H24NO2/c1-3-13(15)16-12-8-6-10-14(2)9-5-4-7-11(12)14/h11-12H,3-10H2,1-2H3/q+1/t11-,12-,14?/m1/s1
InChIKey
NGMWXACCNGILJY-QAYQGLBKSA-N
Compound name
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.18071 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.18799 153.8
[M+Na]+ 249.16993 157.4
[M-H]- 225.17343 155.5
[M+NH4]+ 244.21453 173.2
[M+K]+ 265.14387 150.2
[M+H-H2O]+ 209.17797 149.9
[M+HCOO]- 271.17891 167.4
[M+CH3COO]- 285.19456 182.5
[M+Na-2H]- 247.15538 159.4
[M]+ 226.18016 147.5
[M]- 226.18126 147.5
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.