CID 135485675

3-oxo-1-(3-(2-hydroxyiminomethyl-3-methyl-1-imidazolio)propyl)quinuclidinium diiodide

Structural Information

Molecular Formula
C15H24N4O2
SMILES
C[N+]1=C(N(C=C1)CCC[N+]23CCC(CC2)C(=O)C3)/C=N/O
InChI
InChI=1S/C15H23N4O2/c1-17-6-7-18(15(17)11-16-21)5-2-8-19-9-3-13(4-10-19)14(20)12-19/h6-7,11,13H,2-5,8-10,12H2,1H3/q+1/p+1
InChIKey
GJWMLLDHQNWDDH-UHFFFAOYSA-O
Compound name
1-[3-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]propyl]-1-azoniabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1899 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.19718 162.1
[M+Na]+ 315.17912 166.5
[M-H]- 291.18262 158.6
[M+NH4]+ 310.22372 180.8
[M+K]+ 331.15306 152.2
[M+H-H2O]+ 275.18716 159.2
[M+HCOO]- 337.18810 171.6
[M+CH3COO]- 351.20375 194.7
[M+Na-2H]- 313.16457 175.4
[M]+ 292.18935 162.0
[M]- 292.19045 162.0
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.