CID 6913735

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

Structural Information

Molecular Formula
C25H31ClN
SMILES
C1CC[N+](CC1)(C/C=C/CC2=CC=CC=C2)C/C=C(/CC3=CC=CC=C3)\Cl
InChI
InChI=1S/C25H31ClN/c26-25(22-24-15-6-2-7-16-24)17-21-27(18-9-3-10-19-27)20-11-8-14-23-12-4-1-5-13-23/h1-2,4-8,11-13,15-17H,3,9-10,14,18-22H2/q+1/b11-8+,25-17-
InChIKey
MFJVJAYRLHLFEP-JZBKTOOTSA-N
Compound name
1-[(Z)-3-chloro-4-phenylbut-2-enyl]-1-[(E)-4-phenylbut-2-enyl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2145 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22178 199.7
[M+Na]+ 403.20372 201.2
[M-H]- 379.20722 204.9
[M+NH4]+ 398.24832 211.3
[M+K]+ 419.17766 186.7
[M+H-H2O]+ 363.21176 191.6
[M+HCOO]- 425.21270 210.0
[M+CH3COO]- 439.22835 208.8
[M+Na-2H]- 401.18917 201.8
[M]+ 380.21395 194.4
[M]- 380.21505 194.4
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.