CID 6913686

1-methyl-3-((2-oxocyclohexylidene)methyl)pyridinium iodide

Structural Information

Molecular Formula
C13H16NO
SMILES
C[N+]1=CC=CC(=C1)/C=C/2\CCCCC2=O
InChI
InChI=1S/C13H16NO/c1-14-8-4-5-11(10-14)9-12-6-2-3-7-13(12)15/h4-5,8-10H,2-3,6-7H2,1H3/q+1/b12-9+
InChIKey
UFFHVVDMMFJAID-FMIVXFBMSA-N
Compound name
(2E)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.12318 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.13046 147.3
[M+Na]+ 225.11240 153.6
[M-H]- 201.11590 152.4
[M+NH4]+ 220.15700 164.7
[M+K]+ 241.08634 144.5
[M+H-H2O]+ 185.12044 142.4
[M+HCOO]- 247.12138 166.7
[M+CH3COO]- 261.13703 177.8
[M+Na-2H]- 223.09785 153.6
[M]+ 202.12263 141.7
[M]- 202.12373 141.7
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.