CID 6445389

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

Structural Information

Molecular Formula
C26H33BrN
SMILES
C/C(=C\C[N+]1(CCCCC1)C/C=C/CC2=CC=CC=C2Br)/CC3=CC=CC=C3
InChI
InChI=1S/C26H33BrN/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
VCQKBZPONTXJRV-MQMIYIAFSA-N
Compound name
1-[(E)-4-(2-bromophenyl)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

438.17963 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.18691 208.5
[M+Na]+ 461.16885 212.9
[M-H]- 437.17235 216.7
[M+NH4]+ 456.21345 221.5
[M+K]+ 477.14279 193.0
[M+H-H2O]+ 421.17689 207.5
[M+HCOO]- 483.17783 221.2
[M+CH3COO]- 497.19348 217.1
[M+Na-2H]- 459.15430 210.8
[M]+ 438.17908 221.4
[M]- 438.18018 221.4
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.