CID 3014872

Tetradodecylammonium bromide

Structural Information

Molecular Formula
C48H100N
SMILES
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChI
InChI=1S/C48H100N/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-48H2,1-4H3/q+1
InChIKey
UOBBAWATEUXIQF-UHFFFAOYSA-N
Compound name
tetradodecylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

2108
Patents

690.7856 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.792876 310.7
[M+Na]+ 713.774818 313.9
[M-H]- 689.778324 288.1
[M+NH4]+ 708.819423 307.1
[M+K]+ 729.748758 318.9
[M+H-H2O]+ 673.782860 301.2
[M+HCOO]- 735.783801 318.2
[M+CH3COO]- 749.799451 291.3
[M+Na-2H]- 711.760266 287.7
[M]+ 690.78505142 309.3
[M]- 690.78614858 309.3
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