CID 6444859

Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, propyl ester

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]+ 331.250596 186.2
[M+Na]+ 353.232538 187.4
[M-H]- 329.236044 189.3
[M+NH4]+ 348.277143 199.7
[M+K]+ 369.206478 177.8
[M+H-H2O]+ 313.240580 179.9
[M+HCOO]- 375.241521 200.8
[M+CH3COO]- 389.257171 201.9
[M+Na-2H]- 351.217986 188.2
[M]+ 330.24277142 182.4
[M]- 330.24386858 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.