CID 71929

Fenclexonium metilsulfate

Structural Information

Molecular Formula
C21H32N
SMILES
C[N+]1(CCCCC1)CCC(C2=CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C21H32N/c1-22(16-9-4-10-17-22)18-15-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-13,21H,3-4,7-10,14-18H2,1H3/q+1
InChIKey
BYATXHJLKDIAQU-UHFFFAOYSA-N
Compound name
1-[3-(cyclohexen-1-yl)-3-phenylpropyl]-1-methylpiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

298.25348 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.26076 177.7
[M+Na]+ 321.24270 192.4
[M+NH4]+ 316.28730 190.0
[M+K]+ 337.21664 181.1
[M-H]- 297.24620 186.3
[M+Na-2H]- 319.22815 188.9
[M]+ 298.25293 182.9
[M]- 298.25403 182.9
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

patents stripe