CID 6446586

1-(3-(o-chlorobenzyl)-2-butenyl)-1-(ethoxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C20H29ClNO2
SMILES
CCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C20H29ClNO2/c1-3-24-20(23)16-22(12-7-4-8-13-22)14-11-17(2)15-18-9-5-6-10-19(18)21/h5-6,9-11H,3-4,7-8,12-16H2,1-2H3/q+1/b17-11+
InChIKey
YTAIDJKBDKGVLJ-GZTJUZNOSA-N
Compound name
ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1887 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.19598 186.0
[M+Na]+ 373.17792 189.2
[M-H]- 349.18142 189.4
[M+NH4]+ 368.22252 199.9
[M+K]+ 389.15186 178.2
[M+H-H2O]+ 333.18596 180.9
[M+HCOO]- 395.18690 196.5
[M+CH3COO]- 409.20255 203.6
[M+Na-2H]- 371.16337 187.5
[M]+ 350.18815 184.4
[M]- 350.18925 184.4
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.