CID 6446594

Piperidinium, 1-(3-(o-chlorobenzyl)-2-butenyl)-1-(heptyloxycarbonylmethyl)-, chloride

Structural Information

Molecular Formula
C25H39ClNO2
SMILES
CCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C25H39ClNO2/c1-3-4-5-6-12-19-29-25(28)21-27(16-10-7-11-17-27)18-15-22(2)20-23-13-8-9-14-24(23)26/h8-9,13-15H,3-7,10-12,16-21H2,1-2H3/q+1/b22-15+
InChIKey
DAXZZLAGQWQHHD-PXLXIMEGSA-N
Compound name
heptyl 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

420.26694 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.27422 208.6
[M+Na]+ 443.25616 209.6
[M-H]- 419.25966 211.0
[M+NH4]+ 438.30076 219.6
[M+K]+ 459.23010 197.4
[M+H-H2O]+ 403.26420 202.4
[M+HCOO]- 465.26514 217.3
[M+CH3COO]- 479.28079 218.3
[M+Na-2H]- 441.24161 207.5
[M]+ 420.26639 208.8
[M]- 420.26749 208.8
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.