CID 6445941

1-(4-(o-chlorophenyl)-2-butenyl)-1-(octyloxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C25H39ClNO2
SMILES
CCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C/CC2=CC=CC=C2Cl
InChI
InChI=1S/C25H39ClNO2/c1-2-3-4-5-6-14-21-29-25(28)22-27(18-11-7-12-19-27)20-13-10-16-23-15-8-9-17-24(23)26/h8-10,13,15,17H,2-7,11-12,14,16,18-22H2,1H3/q+1/b13-10+
InChIKey
PRNKGZUVEGYTGS-JLHYYAGUSA-N
Compound name
octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.26694 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.27422 209.2
[M+Na]+ 443.25616 210.3
[M-H]- 419.25966 211.4
[M+NH4]+ 438.30076 220.1
[M+K]+ 459.23010 197.6
[M+H-H2O]+ 403.26420 202.6
[M+HCOO]- 465.26514 218.8
[M+CH3COO]- 479.28079 217.7
[M+Na-2H]- 441.24161 209.0
[M]+ 420.26639 209.8
[M]- 420.26749 209.8
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.