CID 208483

T 2430

Structural Information

Molecular Formula
C20H32NO3
SMILES
CC1=CC(=C(C=C1)C(C)C)OCC(=O)OCC[N+]2(CCCCC2)C
InChI
InChI=1S/C20H32NO3/c1-16(2)18-9-8-17(3)14-19(18)24-15-20(22)23-13-12-21(4)10-6-5-7-11-21/h8-9,14,16H,5-7,10-13,15H2,1-4H3/q+1
InChIKey
SMQSTBUWVQBQSV-UHFFFAOYSA-N
Compound name
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.23822 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.24550 183.9
[M+Na]+ 357.22744 187.0
[M-H]- 333.23094 188.0
[M+NH4]+ 352.27204 197.9
[M+K]+ 373.20138 178.9
[M+H-H2O]+ 317.23548 178.3
[M+HCOO]- 379.23642 198.9
[M+CH3COO]- 393.25207 204.7
[M+Na-2H]- 355.21289 185.5
[M]+ 334.23767 182.9
[M]- 334.23877 182.9
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.