CID 203006

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

Structural Information

Molecular Formula
C13H18NO
SMILES
C[N+]1=CC=C(C=C1)CC2CCCCC2=O
InChI
InChI=1S/C13H18NO/c1-14-8-6-11(7-9-14)10-12-4-2-3-5-13(12)15/h6-9,12H,2-5,10H2,1H3/q+1
InChIKey
ZWSLQDVZQNDVKU-UHFFFAOYSA-N
Compound name
2-[(1-methylpyridin-1-ium-4-yl)methyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.13884 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.14612 148.3
[M+Na]+ 227.12806 154.3
[M-H]- 203.13156 153.3
[M+NH4]+ 222.17266 165.6
[M+K]+ 243.10200 145.7
[M+H-H2O]+ 187.13610 143.3
[M+HCOO]- 249.13704 167.5
[M+CH3COO]- 263.15269 179.4
[M+Na-2H]- 225.11351 154.6
[M]+ 204.13829 143.5
[M]- 204.13939 143.5
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.