CID 6444855

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

Structural Information

Molecular Formula
C19H28NO2
SMILES
C/C(=C\C[N+]1(CCCCC1)CC(=O)OC)/CC2=CC=CC=C2
InChI
InChI=1S/C19H28NO2/c1-17(15-18-9-5-3-6-10-18)11-14-20(16-19(21)22-2)12-7-4-8-13-20/h3,5-6,9-11H,4,7-8,12-16H2,1-2H3/q+1/b17-11+
InChIKey
CTPFBFNFABQZSP-GZTJUZNOSA-N
Compound name
methyl 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

302.212 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.21928 177.1
[M+Na]+ 325.20122 179.2
[M-H]- 301.20472 180.6
[M+NH4]+ 320.24582 191.8
[M+K]+ 341.17516 170.1
[M+H-H2O]+ 285.20926 171.3
[M+HCOO]- 347.21020 192.4
[M+CH3COO]- 361.22585 195.9
[M+Na-2H]- 323.18667 180.2
[M]+ 302.21145 172.6
[M]- 302.21255 172.6
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.