CID 6445945

Piperidinium, 1-(carboxymethyl)-1-(3-(p-methylbenzyl)-2-butenyl)-, chloride, ethyl ester

Structural Information

Molecular Formula
C21H32NO2
SMILES
CCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=C(C=C2)C
InChI
InChI=1S/C21H32NO2/c1-4-24-21(23)17-22(13-6-5-7-14-22)15-12-19(3)16-20-10-8-18(2)9-11-20/h8-12H,4-7,13-17H2,1-3H3/q+1/b19-12+
InChIKey
QSUQVOPAANWOCV-XDHOZWIPSA-N
Compound name
ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.250596 185.1
[M+Na]+ 353.232538 187.3
[M-H]- 329.236044 188.6
[M+NH4]+ 348.277143 199.0
[M+K]+ 369.206478 177.7
[M+H-H2O]+ 313.240580 179.2
[M+HCOO]- 375.241521 199.8
[M+CH3COO]- 389.257171 203.0
[M+Na-2H]- 351.217986 186.6
[M]+ 330.24277142 181.8
[M]- 330.24386858 181.8
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.