CID 48306

Ammonium, (p-chlorobenzyl)(2-(2-(4-chloro-3,5-dimethylphenoxy)ethoxy)ethyl)dimethyl-, chloride

Structural Information

Molecular Formula
C21H28Cl2NO2
SMILES
CC1=CC(=CC(=C1Cl)C)OCCOCC[N+](C)(C)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H28Cl2NO2/c1-16-13-20(14-17(2)21(16)23)26-12-11-25-10-9-24(3,4)15-18-5-7-19(22)8-6-18/h5-8,13-14H,9-12,15H2,1-4H3/q+1
InChIKey
OVXUNWHOMVOOAL-UHFFFAOYSA-N
Compound name
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl-[(4-chlorophenyl)methyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.14972 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15700 196.1
[M+Na]+ 419.13894 203.7
[M-H]- 395.14244 203.0
[M+NH4]+ 414.18354 209.5
[M+K]+ 435.11288 192.1
[M+H-H2O]+ 379.14698 191.6
[M+HCOO]- 441.14792 208.9
[M+CH3COO]- 455.16357 220.4
[M+Na-2H]- 417.12439 199.7
[M]+ 396.14917 204.3
[M]- 396.15027 204.3
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.