CID 6445397

1-(4-(o-chlorophenyl)-2-butenyl)-1-(3-methyl-4-phenyl-2-butenyl)piperidinium chloride

Structural Information

Molecular Formula
C26H33ClN
SMILES
C/C(=C\C[N+]1(CCCCC1)C/C=C/CC2=CC=CC=C2Cl)/CC3=CC=CC=C3
InChI
InChI=1S/C26H33ClN/c1-23(22-24-12-4-2-5-13-24)17-21-28(18-9-3-10-19-28)20-11-8-15-25-14-6-7-16-26(25)27/h2,4-8,11-14,16-17H,3,9-10,15,18-22H2,1H3/q+1/b11-8+,23-17+
InChIKey
SQNCKDGUAZFNSG-MQMIYIAFSA-N
Compound name
1-[(E)-4-(2-chlorophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23016 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.23744 203.5
[M+Na]+ 417.21938 205.6
[M-H]- 393.22288 208.9
[M+NH4]+ 412.26398 214.9
[M+K]+ 433.19332 190.9
[M+H-H2O]+ 377.22742 195.5
[M+HCOO]- 439.22836 213.6
[M+CH3COO]- 453.24401 212.8
[M+Na-2H]- 415.20483 204.5
[M]+ 394.22961 199.1
[M]- 394.23071 199.1
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.