CID 3039976

Diethylmethyl(2-(2-octyloxybenzoyloxy)ethyl)ammonium bromide

Structural Information

Molecular Formula
C22H38NO3
SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)OCC[N+](C)(CC)CC
InChI
InChI=1S/C22H38NO3/c1-5-8-9-10-11-14-18-25-21-16-13-12-15-20(21)22(24)26-19-17-23(4,6-2)7-3/h12-13,15-16H,5-11,14,17-19H2,1-4H3/q+1
InChIKey
GFJZCZSZNYPXMX-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(2-octoxybenzoyl)oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.28516 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.29244 196.0
[M+Na]+ 387.27438 198.5
[M-H]- 363.27788 199.3
[M+NH4]+ 382.31898 209.0
[M+K]+ 403.24832 190.4
[M+H-H2O]+ 347.28242 190.5
[M+HCOO]- 409.28336 216.5
[M+CH3COO]- 423.29901 217.8
[M+Na-2H]- 385.25983 199.3
[M]+ 364.28461 202.7
[M]- 364.28571 202.7
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

No patent data available for this compound.