CID 4613

Oxapium iodide

Structural Information

Molecular Formula
C22H34NO2
SMILES
C[N+]1(CCCCC1)CC2COC(O2)(C3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C22H34NO2/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3/q+1
InChIKey
AXWZZEWIGNYBGA-UHFFFAOYSA-N
Compound name
1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

1021
Patents

344.25894 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.266216 187.5
[M+Na]+ 367.248158 187.6
[M-H]- 343.251664 197.3
[M+NH4]+ 362.292763 200.5
[M+K]+ 383.222098 180.3
[M+H-H2O]+ 327.256200 179.6
[M+HCOO]- 389.257141 197.6
[M+CH3COO]- 403.272791 201.5
[M+Na-2H]- 365.233606 189.2
[M]+ 344.25839142 177.1
[M]- 344.25948858 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe