CID 6913736

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

Structural Information

Molecular Formula
C27H35ClN
SMILES
CC1=CC=C(C=C1)C/C=C/C[N+]2(CCCCC2)C/C=C(/CC3=CC=C(C=C3)C)\Cl
InChI
InChI=1S/C27H35ClN/c1-23-9-13-25(14-10-23)8-4-7-20-29(18-5-3-6-19-29)21-17-27(28)22-26-15-11-24(2)12-16-26/h4,7,9-17H,3,5-6,8,18-22H2,1-2H3/q+1/b7-4+,27-17-
InChIKey
YXAGCYUMXIRDSS-SCFFSWJHSA-N
Compound name
1-[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]-1-[(E)-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2458 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.25308 207.3
[M+Na]+ 431.23502 209.9
[M-H]- 407.23852 212.9
[M+NH4]+ 426.27962 218.4
[M+K]+ 447.20896 195.0
[M+H-H2O]+ 391.24306 199.3
[M+HCOO]- 453.24400 217.0
[M+CH3COO]- 467.25965 216.8
[M+Na-2H]- 429.22047 207.1
[M]+ 408.24525 203.6
[M]- 408.24635 203.6
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.