CID 3616440

N-benzyl-2-ethoxy-n,n-dimethyl-2-oxoethanaminium iodide

Structural Information

Molecular Formula
C13H20NO2
SMILES
CCOC(=O)C[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C13H20NO2/c1-4-16-13(15)11-14(2,3)10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3/q+1
InChIKey
WMRSGVFOEKCJJL-UHFFFAOYSA-N
Compound name
benzyl-(2-ethoxy-2-oxoethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

222.1494 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.15668 150.6
[M+Na]+ 245.13862 156.3
[M-H]- 221.14212 155.5
[M+NH4]+ 240.18322 169.3
[M+K]+ 261.11256 149.8
[M+H-H2O]+ 205.14666 147.1
[M+HCOO]- 267.14760 174.1
[M+CH3COO]- 281.16325 187.7
[M+Na-2H]- 243.12407 159.3
[M]+ 222.14885 152.4
[M]- 222.14995 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe