CID 6912231

Piperidinium, 1-(3-chloro-4-phenyl-2-butenyl)-1-(carboxymethyl)-, chloride, decyl ester

Structural Information

Molecular Formula
C27H43ClNO2
SMILES
CCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(/CC2=CC=CC=C2)\Cl
InChI
InChI=1S/C27H43ClNO2/c1-2-3-4-5-6-7-8-15-22-31-27(30)24-29(19-13-10-14-20-29)21-18-26(28)23-25-16-11-9-12-17-25/h9,11-12,16-18H,2-8,10,13-15,19-24H2,1H3/q+1/b26-18-
InChIKey
OSFZRUXLZOXYOB-ITYLOYPMSA-N
Compound name
decyl 2-[1-[(Z)-3-chloro-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.29822 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.30550 218.4
[M+Na]+ 471.28744 217.5
[M-H]- 447.29094 219.9
[M+NH4]+ 466.33204 227.7
[M+K]+ 487.26138 204.7
[M+H-H2O]+ 431.29548 211.4
[M+HCOO]- 493.29642 226.3
[M+CH3COO]- 507.31207 223.0
[M+Na-2H]- 469.27289 216.7
[M]+ 448.29767 218.8
[M]- 448.29877 218.8
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.