CID 6444861

Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, butyl ester

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]+ 345.266216 190.7
[M+Na]+ 367.248158 191.4
[M-H]- 343.251664 193.6
[M+NH4]+ 362.292763 203.6
[M+K]+ 383.222098 181.6
[M+H-H2O]+ 327.256200 184.2
[M+HCOO]- 389.257141 205.0
[M+CH3COO]- 403.272791 204.9
[M+Na-2H]- 365.233606 192.2
[M]+ 344.25839142 187.3
[M]- 344.25948858 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.