CID 6912227

1-(3-chloro-4-(2,4-xylyl)-2-butenyl)-1-(decyloxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C29H47ClNO2
SMILES
CCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(/CC2=C(C=C(C=C2)C)C)\Cl
InChI
InChI=1S/C29H47ClNO2/c1-4-5-6-7-8-9-10-14-21-33-29(32)24-31(18-12-11-13-19-31)20-17-28(30)23-27-16-15-25(2)22-26(27)3/h15-17,22H,4-14,18-21,23-24H2,1-3H3/q+1/b28-17-
InChIKey
LENYDVRMXPESHC-QRQIAZFYSA-N
Compound name
decyl 2-[1-[(Z)-3-chloro-4-(2,4-dimethylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.32953 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.33681 225.4
[M+Na]+ 499.31875 225.5
[M-H]- 475.32225 227.3
[M+NH4]+ 494.36335 234.3
[M+K]+ 515.29269 212.5
[M+H-H2O]+ 459.32679 218.8
[M+HCOO]- 521.32773 232.7
[M+CH3COO]- 535.34338 231.1
[M+Na-2H]- 497.30420 221.6
[M]+ 476.32898 227.3
[M]- 476.33008 227.3
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.