CID 3040415

C 4291

Structural Information

Molecular Formula
C20H32NO2
SMILES
CCC(C)C(C1=CC=CC=C1)C(=O)OC2CC[N+](CC2)(C)CC
InChI
InChI=1S/C20H32NO2/c1-5-16(3)19(17-10-8-7-9-11-17)20(22)23-18-12-14-21(4,6-2)15-13-18/h7-11,16,18-19H,5-6,12-15H2,1-4H3/q+1
InChIKey
SXQNGIDWHZBLIN-UHFFFAOYSA-N
Compound name
(1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

318.24332 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.25060 180.9
[M+Na]+ 341.23254 182.9
[M-H]- 317.23604 184.7
[M+NH4]+ 336.27714 195.2
[M+K]+ 357.20648 174.7
[M+H-H2O]+ 301.24058 175.4
[M+HCOO]- 363.24152 194.7
[M+CH3COO]- 377.25717 202.4
[M+Na-2H]- 339.21799 181.8
[M]+ 318.24277 177.4
[M]- 318.24387 177.4
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.