CID 3055998

2-(2-(benzoyloxy)-1-oxopropoxy)-n,n,n-trimethylethanaminium iodide

Structural Information

Molecular Formula
C15H22NO4
SMILES
CC(C(=O)OCC[N+](C)(C)C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H22NO4/c1-12(14(17)19-11-10-16(2,3)4)20-15(18)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/q+1
InChIKey
DLCWDEBDGBIESX-UHFFFAOYSA-N
Compound name
2-(2-benzoyloxypropanoyloxy)ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.15488 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16216 164.5
[M+Na]+ 303.14410 169.0
[M-H]- 279.14760 169.2
[M+NH4]+ 298.18870 180.6
[M+K]+ 319.11804 163.5
[M+H-H2O]+ 263.15214 160.5
[M+HCOO]- 325.15308 186.0
[M+CH3COO]- 339.16873 197.4
[M+Na-2H]- 301.12955 170.1
[M]+ 280.15433 167.7
[M]- 280.15543 167.7
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.