CID 207598

Choline, iodide, 2-(p-chlorophenoxy)-2-methyl propionate

Structural Information

Molecular Formula
C15H23ClNO3
SMILES
CC(C)(C(=O)OCC[N+](C)(C)C)OC1=CC=C(C=C1)Cl
InChI
InChI=1S/C15H23ClNO3/c1-15(2,14(18)19-11-10-17(3,4)5)20-13-8-6-12(16)7-9-13/h6-9H,10-11H2,1-5H3/q+1
InChIKey
GDJRPXKWKGZNBH-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.13666 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14394 167.5
[M+Na]+ 323.12588 174.2
[M-H]- 299.12938 172.5
[M+NH4]+ 318.17048 184.2
[M+K]+ 339.09982 166.4
[M+H-H2O]+ 283.13392 165.0
[M+HCOO]- 345.13486 184.3
[M+CH3COO]- 359.15051 200.9
[M+Na-2H]- 321.11133 175.3
[M]+ 300.13611 173.3
[M]- 300.13721 173.3
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.