CID 203003

1-methyl-4-((2-oxocyclopentyl)methyl)pyridinium iodide

Structural Information

Molecular Formula
C12H16NO
SMILES
C[N+]1=CC=C(C=C1)CC2CCCC2=O
InChI
InChI=1S/C12H16NO/c1-13-7-5-10(6-8-13)9-11-3-2-4-12(11)14/h5-8,11H,2-4,9H2,1H3/q+1
InChIKey
BAGDGARYCLQHAE-UHFFFAOYSA-N
Compound name
2-[(1-methylpyridin-1-ium-4-yl)methyl]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.12318 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.130456 143.9
[M+Na]+ 213.112398 151.3
[M-H]- 189.115904 149.5
[M+NH4]+ 208.157003 163.7
[M+K]+ 229.086338 143.0
[M+H-H2O]+ 173.120440 139.6
[M+HCOO]- 235.121381 165.7
[M+CH3COO]- 249.137031 176.0
[M+Na-2H]- 211.097846 149.3
[M]+ 190.12263142 140.9
[M]- 190.12372858 140.9
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

No patent data available for this compound.