CID 161745

N,n-dimethyl-n-hexadecyl-1-octadecylammonium chloride

Structural Information

Molecular Formula
C36H76N
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C36H76N/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-37(3,4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3/q+1
InChIKey
NACOEGDPOVPSIT-UHFFFAOYSA-N
Compound name
hexadecyl-dimethyl-octadecylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

230
Patents

522.5978 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.60508 270.4
[M+Na]+ 545.58702 275.9
[M-H]- 521.59052 252.3
[M+NH4]+ 540.63162 267.2
[M+K]+ 561.56096 275.9
[M+H-H2O]+ 505.59506 262.3
[M+HCOO]- 567.59600 282.4
[M+CH3COO]- 581.61165 258.1
[M+Na-2H]- 543.57247 252.6
[M]+ 522.59725 270.3
[M]- 522.59835 270.3
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