CID 6444861

1-(3-benzyl-2-butenyl)-1-(butoxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C22H34NO2
SMILES
CCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C22H34NO2/c1-3-4-17-25-22(24)19-23(14-9-6-10-15-23)16-13-20(2)18-21-11-7-5-8-12-21/h5,7-8,11-13H,3-4,6,9-10,14-19H2,1-2H3/q+1/b20-13+
InChIKey
NEJMZUZEPIPKRC-DEDYPNTBSA-N
Compound name
butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.25894 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.26622 190.7
[M+Na]+ 367.24816 191.4
[M-H]- 343.25166 193.6
[M+NH4]+ 362.29276 203.6
[M+K]+ 383.22210 181.6
[M+H-H2O]+ 327.25620 184.2
[M+HCOO]- 389.25714 205.0
[M+CH3COO]- 403.27279 204.9
[M+Na-2H]- 365.23361 192.2
[M]+ 344.25839 187.3
[M]- 344.25949 187.3
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.