CID 201717

3-oxo-1-methylquinuclidinium iodide

Structural Information

Molecular Formula
C8H14NO
SMILES
C[N+]12CCC(CC1)C(=O)C2
InChI
InChI=1S/C8H14NO/c1-9-4-2-7(3-5-9)8(10)6-9/h7H,2-6H2,1H3/q+1
InChIKey
LXEGNZLCWBTDGZ-UHFFFAOYSA-N
Compound name
1-methyl-1-azoniabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

140.10754 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.11482 126.1
[M+Na]+ 163.09676 131.9
[M-H]- 139.10026 122.4
[M+NH4]+ 158.14136 152.8
[M+K]+ 179.07070 124.7
[M+H-H2O]+ 123.10480 124.1
[M+HCOO]- 185.10574 137.4
[M+CH3COO]- 199.12139 171.8
[M+Na-2H]- 161.08221 141.0
[M]+ 140.10699 124.9
[M]- 140.10809 124.9
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

patents stripe