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 211.5
[M+Na]+ 465.19604 214.0
[M-H]- 441.19954 216.2
[M+NH4]+ 460.24064 221.6
[M+K]+ 481.16998 198.8
[M+H-H2O]+ 425.20408 204.2
[M+HCOO]- 487.20502 215.3
[M+CH3COO]- 501.22067 221.4
[M+Na-2H]- 463.18149 209.6
[M]+ 442.20627 208.7
[M]- 442.20737 208.7
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.