CID 198869

Choline, iodide, 2-phenylbutyrate (ester)

Structural Information

Molecular Formula
C15H24NO2
SMILES
CCC(C1=CC=CC=C1)C(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C15H24NO2/c1-5-14(13-9-7-6-8-10-13)15(17)18-12-11-16(2,3)4/h6-10,14H,5,11-12H2,1-4H3/q+1
InChIKey
HQBCZGVIONNLNO-UHFFFAOYSA-N
Compound name
trimethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

250.18071 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.18799 159.8
[M+Na]+ 273.16993 164.3
[M-H]- 249.17343 164.3
[M+NH4]+ 268.21453 177.3
[M+K]+ 289.14387 157.9
[M+H-H2O]+ 233.17797 156.0
[M+HCOO]- 295.17891 181.5
[M+CH3COO]- 309.19456 194.5
[M+Na-2H]- 271.15538 166.2
[M]+ 250.18016 161.6
[M]- 250.18126 161.6
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.