CID 458645

Dibutyl-[2-[2-(2-chloro-4-phenyl-phenoxy)ethoxy]ethyl]-methyl-ammonium

Structural Information

Molecular Formula
C25H37ClNO2
SMILES
CCCC[N+](C)(CCCC)CCOCCOC1=C(C=C(C=C1)C2=CC=CC=C2)Cl
InChI
InChI=1S/C25H37ClNO2/c1-4-6-15-27(3,16-7-5-2)17-18-28-19-20-29-25-14-13-23(21-24(25)26)22-11-9-8-10-12-22/h8-14,21H,4-7,15-20H2,1-3H3/q+1
InChIKey
MSIJBNOGVRRAAO-UHFFFAOYSA-N
Compound name
dibutyl-[2-[2-(2-chloro-4-phenylphenoxy)ethoxy]ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.25128 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.25856 209.4
[M+Na]+ 441.24050 213.1
[M-H]- 417.24400 215.6
[M+NH4]+ 436.28510 220.8
[M+K]+ 457.21444 201.6
[M+H-H2O]+ 401.24854 202.9
[M+HCOO]- 463.24948 226.0
[M+CH3COO]- 477.26513 225.9
[M+Na-2H]- 439.22595 213.0
[M]+ 418.25073 217.0
[M]- 418.25183 217.0
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.