CID 12049151

Triheptyldodecylammonium iodide

Structural Information

Molecular Formula
C33H70N
SMILES
CCCCCCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC
InChI
InChI=1S/C33H70N/c1-5-9-13-17-18-19-20-21-25-29-33-34(30-26-22-14-10-6-2,31-27-23-15-11-7-3)32-28-24-16-12-8-4/h5-33H2,1-4H3/q+1
InChIKey
ADZLSWICIHCBKY-UHFFFAOYSA-N
Compound name
dodecyl(triheptyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

480.5508 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.55808 259.8
[M+Na]+ 503.54002 265.9
[M-H]- 479.54352 242.8
[M+NH4]+ 498.58462 256.7
[M+K]+ 519.51396 264.6
[M+H-H2O]+ 463.54806 252.1
[M+HCOO]- 525.54900 272.9
[M+CH3COO]- 539.56465 249.5
[M+Na-2H]- 501.52547 243.3
[M]+ 480.55025 260.1
[M]- 480.55135 260.1
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