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 178.7
[M+Na]+ 321.24270 178.6
[M-H]- 297.24620 184.3
[M+NH4]+ 316.28730 192.8
[M+K]+ 337.21664 168.3
[M+H-H2O]+ 281.25074 171.0
[M+HCOO]- 343.25168 191.8
[M+CH3COO]- 357.26733 197.3
[M+Na-2H]- 319.22815 181.6
[M]+ 298.25293 168.6
[M]- 298.25403 168.6
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