CID 3029480

4-(2-carboxyethyl)-4-methylmorpholinium iodide ester with choline iodide

Structural Information

Molecular Formula
C13H28N2O3
SMILES
C[N+]1(CCOCC1)CCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C13H28N2O3/c1-14(2,3)7-12-18-13(16)5-6-15(4)8-10-17-11-9-15/h5-12H2,1-4H3/q+2
InChIKey
ATVAOQMJSIVDPT-UHFFFAOYSA-N
Compound name
trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.21 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.21728 158.0
[M+Na]+ 283.19922 161.2
[M-H]- 259.20272 161.3
[M+NH4]+ 278.24382 174.0
[M+K]+ 299.17316 151.6
[M+H-H2O]+ 243.20726 157.2
[M+HCOO]- 305.20820 174.5
[M+CH3COO]- 319.22385 187.0
[M+Na-2H]- 281.18467 169.0
[M]+ 260.20945 156.4
[M]- 260.21055 156.4
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.