CID 6444865

1-(3-benzyl-2-butenyl)-1-(hexyloxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C24H38NO2
SMILES
CCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C24H38NO2/c1-3-4-5-12-19-27-24(26)21-25(16-10-7-11-17-25)18-15-22(2)20-23-13-8-6-9-14-23/h6,8-9,13-15H,3-5,7,10-12,16-21H2,1-2H3/q+1/b22-15+
InChIKey
VSQYJSGIPZZKIS-PXLXIMEGSA-N
Compound name
hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.29025 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.29753 199.7
[M+Na]+ 395.27947 199.5
[M-H]- 371.28297 202.1
[M+NH4]+ 390.32407 211.4
[M+K]+ 411.25341 189.2
[M+H-H2O]+ 355.28751 192.8
[M+HCOO]- 417.28845 213.3
[M+CH3COO]- 431.30410 210.8
[M+Na-2H]- 393.26492 200.1
[M]+ 372.28970 196.9
[M]- 372.29080 196.9
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.