CID 6445943

1-(methoxycarbonylmethyl)-1-(3-(p-methylbenzyl)-2-butenyl)piperidinium chloride

Structural Information

Molecular Formula
C20H30NO2
SMILES
CC1=CC=C(C=C1)C/C(=C/C[N+]2(CCCCC2)CC(=O)OC)/C
InChI
InChI=1S/C20H30NO2/c1-17-7-9-19(10-8-17)15-18(2)11-14-21(16-20(22)23-3)12-5-4-6-13-21/h7-11H,4-6,12-16H2,1-3H3/q+1/b18-11+
InChIKey
PNVHAYKKIOHHQC-WOJGMQOQSA-N
Compound name
methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.22766 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.23494 180.5
[M+Na]+ 339.21688 183.1
[M-H]- 315.22038 184.3
[M+NH4]+ 334.26148 195.0
[M+K]+ 355.19082 173.8
[M+H-H2O]+ 299.22492 174.8
[M+HCOO]- 361.22586 195.6
[M+CH3COO]- 375.24151 200.0
[M+Na-2H]- 337.20233 182.6
[M]+ 316.22711 176.8
[M]- 316.22821 176.8
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.