CID 3470173

(2-(2-benzoyloxy-ethoxy)-ethyl)-dimethyl-octyl-ammonium, bromide

Structural Information

Molecular Formula
C21H36NO3
SMILES
CCCCCCCC[N+](C)(C)CCOCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C21H36NO3/c1-4-5-6-7-8-12-15-22(2,3)16-17-24-18-19-25-21(23)20-13-10-9-11-14-20/h9-11,13-14H,4-8,12,15-19H2,1-3H3/q+1
InChIKey
KMBSLSMZJWUYCA-UHFFFAOYSA-N
Compound name
2-(2-benzoyloxyethoxy)ethyl-dimethyl-octylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.26953 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.27681 192.1
[M+Na]+ 373.25875 194.1
[M-H]- 349.26225 195.2
[M+NH4]+ 368.30335 205.4
[M+K]+ 389.23269 186.1
[M+H-H2O]+ 333.26679 186.5
[M+HCOO]- 395.26773 212.9
[M+CH3COO]- 409.28338 213.7
[M+Na-2H]- 371.24420 196.4
[M]+ 350.26898 198.0
[M]- 350.27008 198.0
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

No patent data available for this compound.