CID 13741

Benzyldimethyloctylammonium chloride

Structural Information

Molecular Formula
C17H30N
SMILES
CCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1
InChIKey
SHFLYPPECXRCFO-UHFFFAOYSA-N
Compound name
benzyl-dimethyl-octylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

4875
Patents

248.23782 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.24510 163.6
[M+Na]+ 271.22704 167.6
[M-H]- 247.23054 167.6
[M+NH4]+ 266.27164 181.5
[M+K]+ 287.20098 159.3
[M+H-H2O]+ 231.23508 159.5
[M+HCOO]- 293.23602 186.0
[M+CH3COO]- 307.25167 197.2
[M+Na-2H]- 269.21249 171.2
[M]+ 248.23727 165.5
[M]- 248.23837 165.5
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