CID 6913733

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

Structural Information

Molecular Formula
C27H34Cl2NO2
SMILES
COC1=CC=C(C=C1)C/C(=C/C[N+]2(CCCCC2)C/C=C(\Cl)/CC3=CC=C(C=C3)OC)/Cl
InChI
InChI=1S/C27H34Cl2NO2/c1-31-26-10-6-22(7-11-26)20-24(28)14-18-30(16-4-3-5-17-30)19-15-25(29)21-23-8-12-27(32-2)13-9-23/h6-15H,3-5,16-21H2,1-2H3/q+1/b24-14-,25-15-
InChIKey
MJGNZJZRMCHYDB-MQDDAKQZSA-N
Compound name
1,1-bis[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.19666 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20394 217.7
[M+Na]+ 497.18588 220.0
[M-H]- 473.18938 222.6
[M+NH4]+ 492.23048 226.4
[M+K]+ 513.15982 206.1
[M+H-H2O]+ 457.19392 210.3
[M+HCOO]- 519.19486 221.9
[M+CH3COO]- 533.21051 225.1
[M+Na-2H]- 495.17133 216.1
[M]+ 474.19611 217.7
[M]- 474.19721 217.7
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.