CID 6913734

1,1-bis(3-chloro-4-(p-tolyl)-2-butenyl)piperidinium chloride

Structural Information

Molecular Formula
C27H34Cl2N
SMILES
CC1=CC=C(C=C1)C/C(=C/C[N+]2(CCCCC2)C/C=C(\Cl)/CC3=CC=C(C=C3)C)/Cl
InChI
InChI=1S/C27H34Cl2N/c1-22-6-10-24(11-7-22)20-26(28)14-18-30(16-4-3-5-17-30)19-15-27(29)21-25-12-8-23(2)9-13-25/h6-15H,3-5,16-21H2,1-2H3/q+1/b26-14-,27-15-
InChIKey
WFEZOTUDDUDXLO-JUZYOEKXSA-N
Compound name
1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.20682 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.21410 211.0
[M+Na]+ 465.19604 228.0
[M+NH4]+ 460.24064 221.9
[M+K]+ 481.16998 214.3
[M-H]- 441.19954 218.8
[M+Na-2H]- 463.18149 221.1
[M]+ 442.20627 217.0
[M]- 442.20737 217.0
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.