CID 6444857

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

Structural Information

Molecular Formula
C20H30NO2
SMILES
CCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C20H30NO2/c1-3-23-20(22)17-21(13-8-5-9-14-21)15-12-18(2)16-19-10-6-4-7-11-19/h4,6-7,10-12H,3,5,8-9,13-17H2,1-2H3/q+1/b18-12+
InChIKey
YZGZWNADXVKPCE-LDADJPATSA-N
Compound name
ethyl 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

316.22766 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.23494 181.7
[M+Na]+ 339.21688 183.3
[M-H]- 315.22038 185.0
[M+NH4]+ 334.26148 195.8
[M+K]+ 355.19082 173.9
[M+H-H2O]+ 299.22492 175.6
[M+HCOO]- 361.22586 196.6
[M+CH3COO]- 375.24151 198.9
[M+Na-2H]- 337.20233 184.2
[M]+ 316.22711 177.5
[M]- 316.22821 177.5
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.