CID 4252723

4-(3-benzyloxy-2-butyryloxy-propyl)-4-methyl-morpholin-4-ium, iodide

Structural Information

Molecular Formula
C19H30NO4
SMILES
CCCC(=O)OC(C[N+]1(CCOCC1)C)COCC2=CC=CC=C2
InChI
InChI=1S/C19H30NO4/c1-3-7-19(21)24-18(14-20(2)10-12-22-13-11-20)16-23-15-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3/q+1
InChIKey
LGKQJIJHKQHGPW-UHFFFAOYSA-N
Compound name
[1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.21747 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.22475 184.2
[M+Na]+ 359.20669 185.7
[M-H]- 335.21019 188.2
[M+NH4]+ 354.25129 196.0
[M+K]+ 375.18063 179.4
[M+H-H2O]+ 319.21473 177.8
[M+HCOO]- 381.21567 198.8
[M+CH3COO]- 395.23132 201.6
[M+Na-2H]- 357.19214 188.4
[M]+ 336.21692 183.9
[M]- 336.21802 183.9
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.