CID 45766

3-ethylcarboxyphenyl trimethylammonium iodide

Structural Information

Molecular Formula
C12H18NO3
SMILES
CCOC(=O)OC1=CC=CC(=C1)[N+](C)(C)C
InChI
InChI=1S/C12H18NO3/c1-5-15-12(14)16-11-8-6-7-10(9-11)13(2,3)4/h6-9H,5H2,1-4H3/q+1
InChIKey
ZZYWWENOZUEFPM-UHFFFAOYSA-N
Compound name
(3-ethoxycarbonyloxyphenyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.12866 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.13594 148.4
[M+Na]+ 247.11788 155.4
[M-H]- 223.12138 153.9
[M+NH4]+ 242.16248 167.4
[M+K]+ 263.09182 149.8
[M+H-H2O]+ 207.12592 145.2
[M+HCOO]- 269.12686 172.4
[M+CH3COO]- 283.14251 187.0
[M+Na-2H]- 245.10333 157.2
[M]+ 224.12811 151.5
[M]- 224.12921 151.5
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.