CID 31281

Mecetronium

Structural Information

Molecular Formula
C20H44N
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CC
InChI
InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1
InChIKey
VCAVAURZPNANDQ-UHFFFAOYSA-N
Compound name
ethyl-hexadecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

43
References

8823
Patents

298.34738 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.354656 184.6
[M+Na]+ 321.336598 186.2
[M-H]- 297.340104 184.2
[M+NH4]+ 316.381203 200.8
[M+K]+ 337.310538 177.9
[M+H-H2O]+ 281.344640 180.7
[M+HCOO]- 343.345581 204.3
[M+CH3COO]- 357.361231 211.3
[M+Na-2H]- 319.322046 187.9
[M]+ 298.34683142 190.2
[M]- 298.34792858 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe