CID 3022533

Benzyl(2-ethylhexyl)dimethylammonium chloride

Structural Information

Molecular Formula
C17H30N
SMILES
CCCCC(CC)C[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C17H30N/c1-5-7-11-16(6-2)14-18(3,4)15-17-12-9-8-10-13-17/h8-10,12-13,16H,5-7,11,14-15H2,1-4H3/q+1
InChIKey
JCOUUFIKUNOYFC-UHFFFAOYSA-N
Compound name
benzyl-(2-ethylhexyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

248.23782 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.245096 163.5
[M+Na]+ 271.227038 167.2
[M-H]- 247.230544 167.5
[M+NH4]+ 266.271643 181.3
[M+K]+ 287.200978 159.4
[M+H-H2O]+ 231.235080 159.5
[M+HCOO]- 293.236021 184.9
[M+CH3COO]- 307.251671 197.8
[M+Na-2H]- 269.212486 169.8
[M]+ 248.23727142 164.7
[M]- 248.23836858 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe