CID 207991

T 2431

Structural Information

Molecular Formula
C21H34NO3
SMILES
CC1=CC(=C(C=C1)C(C)C)OCC(=O)OCCC[N+]2(CCCCC2)C
InChI
InChI=1S/C21H34NO3/c1-17(2)19-10-9-18(3)15-20(19)25-16-21(23)24-14-8-13-22(4)11-6-5-7-12-22/h9-10,15,17H,5-8,11-14,16H2,1-4H3/q+1
InChIKey
ZMDDNXPSOHKPRP-UHFFFAOYSA-N
Compound name
3-(1-methylpiperidin-1-ium-1-yl)propyl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.25388 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.261156 188.5
[M+Na]+ 371.243098 191.1
[M-H]- 347.246604 192.3
[M+NH4]+ 366.287703 201.9
[M+K]+ 387.217038 182.8
[M+H-H2O]+ 331.251140 182.6
[M+HCOO]- 393.252081 203.1
[M+CH3COO]- 407.267731 207.7
[M+Na-2H]- 369.228546 189.6
[M]+ 348.25333142 187.8
[M]- 348.25442858 187.8
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.