CID 6444859

1-(3-benzyl-2-butenyl)-1-(propoxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C21H32NO2
SMILES
CCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C21H32NO2/c1-3-16-24-21(23)18-22(13-8-5-9-14-22)15-12-19(2)17-20-10-6-4-7-11-20/h4,6-7,10-12H,3,5,8-9,13-18H2,1-2H3/q+1/b19-12+
InChIKey
ILMNWELPVNXTFL-XDHOZWIPSA-N
Compound name
propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.24332 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.25060 186.2
[M+Na]+ 353.23254 187.4
[M-H]- 329.23604 189.3
[M+NH4]+ 348.27714 199.7
[M+K]+ 369.20648 177.8
[M+H-H2O]+ 313.24058 179.9
[M+HCOO]- 375.24152 200.8
[M+CH3COO]- 389.25717 201.9
[M+Na-2H]- 351.21799 188.2
[M]+ 330.24277 182.4
[M]- 330.24387 182.4
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.