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]+ 349.26116 188.5
[M+Na]+ 371.24310 191.1
[M-H]- 347.24660 192.3
[M+NH4]+ 366.28770 201.9
[M+K]+ 387.21704 182.8
[M+H-H2O]+ 331.25114 182.6
[M+HCOO]- 393.25208 203.1
[M+CH3COO]- 407.26773 207.7
[M+Na-2H]- 369.22855 189.6
[M]+ 348.25333 187.8
[M]- 348.25443 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.