CID 6445945

1-(ethoxycarbonylmethyl)-1-(3-(p-methylbenzyl)-2-butenyl)piperidinium chloride

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]+ 331.25060 185.1
[M+Na]+ 353.23254 187.3
[M-H]- 329.23604 188.6
[M+NH4]+ 348.27714 199.0
[M+K]+ 369.20648 177.7
[M+H-H2O]+ 313.24058 179.2
[M+HCOO]- 375.24152 199.8
[M+CH3COO]- 389.25717 203.0
[M+Na-2H]- 351.21799 186.6
[M]+ 330.24277 181.7
[M]- 330.24387 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.