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]+ 191.13046 143.9
[M+Na]+ 213.11240 151.3
[M-H]- 189.11590 149.5
[M+NH4]+ 208.15700 163.7
[M+K]+ 229.08634 143.0
[M+H-H2O]+ 173.12044 139.6
[M+HCOO]- 235.12138 165.7
[M+CH3COO]- 249.13703 176.0
[M+Na-2H]- 211.09785 149.3
[M]+ 190.12263 140.9
[M]- 190.12373 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.