CID 4419200

Cetyl betainate chloride

Structural Information

Molecular Formula
C21H44NO2
SMILES
CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C
InChI
InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20-22(2,3)4/h5-20H2,1-4H3/q+1
InChIKey
XCWLHPDVHVXFOI-UHFFFAOYSA-N
Compound name
(2-hexadecoxy-2-oxoethyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

342.33722 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.34450 194.9
[M+Na]+ 365.32644 196.1
[M-H]- 341.32994 194.5
[M+NH4]+ 360.37104 213.5
[M+K]+ 381.30038 188.3
[M+H-H2O]+ 325.33448 190.6
[M+HCOO]- 387.33542 229.2
[M+CH3COO]- 401.35107 216.6
[M+Na-2H]- 363.31189 196.8
[M]+ 342.33667 202.3
[M]- 342.33777 202.3
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

patents stripe