CID 5478743

(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1h-quinolizin-5-ium-1-yl)methyl (e)-but-2-enoate

Structural Information

Molecular Formula
C15H26NO2
SMILES
C/C=C/C(=O)OCC1CCC[N+]2(C1CCCC2)C
InChI
InChI=1S/C15H26NO2/c1-3-7-15(17)18-12-13-8-6-11-16(2)10-5-4-9-14(13)16/h3,7,13-14H,4-6,8-12H2,1-2H3/q+1/b7-3+
InChIKey
JPRTXRYRGTVTRS-XVNBXDOJSA-N
Compound name
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.19635 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.20363 161.9
[M+Na]+ 275.18557 165.0
[M-H]- 251.18907 163.2
[M+NH4]+ 270.23017 180.2
[M+K]+ 291.15951 156.7
[M+H-H2O]+ 235.19361 157.7
[M+HCOO]- 297.19455 175.0
[M+CH3COO]- 311.21020 186.9
[M+Na-2H]- 273.17102 166.4
[M]+ 252.19580 155.5
[M]- 252.19690 155.5
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.