CID 6913737

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

Structural Information

Molecular Formula
C25H30Cl2N
SMILES
C1CC[N+](CC1)(C/C=C(\Cl)/CC2=CC=CC=C2)C/C=C(\Cl)/CC3=CC=CC=C3
InChI
InChI=1S/C25H30Cl2N/c26-24(20-22-10-4-1-5-11-22)14-18-28(16-8-3-9-17-28)19-15-25(27)21-23-12-6-2-7-13-23/h1-2,4-7,10-15H,3,8-9,16-21H2/q+1/b24-14-,25-15-
InChIKey
IWPFASYIASYKMR-MQDDAKQZSA-N
Compound name
1,1-bis[(Z)-3-chloro-4-phenylbut-2-enyl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17554 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18282 204.2
[M+Na]+ 437.16476 205.7
[M-H]- 413.16826 208.5
[M+NH4]+ 432.20936 214.8
[M+K]+ 453.13870 190.8
[M+H-H2O]+ 397.17280 196.7
[M+HCOO]- 459.17374 208.6
[M+CH3COO]- 473.18939 213.6
[M+Na-2H]- 435.15021 204.4
[M]+ 414.17499 199.9
[M]- 414.17609 199.9
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.