CID 22155836

Capryloylcholine

Structural Information

Molecular Formula
C13H28NO2
SMILES
CCCCCCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C13H28NO2/c1-5-6-7-8-9-10-13(15)16-12-11-14(2,3)4/h5-12H2,1-4H3/q+1
InChIKey
AKYPZHWYYXDGEW-UHFFFAOYSA-N
Compound name
trimethyl(2-octanoyloxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

230.212 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.21928 157.5
[M+Na]+ 253.20122 162.0
[M-H]- 229.20472 158.6
[M+NH4]+ 248.24582 176.3
[M+K]+ 269.17516 156.4
[M+H-H2O]+ 213.20926 154.8
[M+HCOO]- 275.21020 179.3
[M+CH3COO]- 289.22585 192.6
[M+Na-2H]- 251.18667 163.6
[M]+ 230.21145 161.8
[M]- 230.21255 161.8
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

patents stripe