CID 6446592

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

Structural Information

Molecular Formula
C24H37ClNO2
SMILES
CCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2Cl
InChI
InChI=1S/C24H37ClNO2/c1-3-4-5-11-18-28-24(27)20-26(15-9-6-10-16-26)17-14-21(2)19-22-12-7-8-13-23(22)25/h7-8,12-14H,3-6,9-11,15-20H2,1-2H3/q+1/b21-14+
InChIKey
JBNMAFPILJLWBH-KGENOOAVSA-N
Compound name
hexyl 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

406.25128 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.25856 204.2
[M+Na]+ 429.24050 205.6
[M-H]- 405.24400 206.7
[M+NH4]+ 424.28510 215.7
[M+K]+ 445.21444 193.6
[M+H-H2O]+ 389.24854 198.2
[M+HCOO]- 451.24948 213.2
[M+CH3COO]- 465.26513 215.4
[M+Na-2H]- 427.22595 203.5
[M]+ 406.25073 204.0
[M]- 406.25183 204.0
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.