CID 6446596

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

Structural Information

Molecular Formula
C26H41ClNO2
SMILES
CCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C26H41ClNO2/c1-3-4-5-6-7-13-20-30-26(29)22-28(17-11-8-12-18-28)19-16-23(2)21-24-14-9-10-15-25(24)27/h9-10,14-16H,3-8,11-13,17-22H2,1-2H3/q+1/b23-16+
InChIKey
FIYLZMNSOWYFEY-XQNSMLJCSA-N
Compound name
octyl 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

434.2826 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.28988 213.1
[M+Na]+ 457.27182 213.6
[M-H]- 433.27532 215.2
[M+NH4]+ 452.31642 223.4
[M+K]+ 473.24576 201.2
[M+H-H2O]+ 417.27986 206.7
[M+HCOO]- 479.28080 221.4
[M+CH3COO]- 493.29645 221.2
[M+Na-2H]- 455.25727 211.4
[M]+ 434.28205 213.6
[M]- 434.28315 213.6
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.