CID 205285

1-(3,4-dichloro-beta-((2-ethylhexyl)oxy)phenethyl)pyridinium bromide

Structural Information

Molecular Formula
C21H28Cl2NO
SMILES
CCCCC(CC)COC(C[N+]1=CC=CC=C1)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C21H28Cl2NO/c1-3-5-9-17(4-2)16-25-21(15-24-12-7-6-8-13-24)18-10-11-19(22)20(23)14-18/h6-8,10-14,17,21H,3-5,9,15-16H2,1-2H3/q+1
InChIKey
GKGNKVGHUZEFEO-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dichlorophenyl)-2-(2-ethylhexoxy)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1548 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16208 192.8
[M+Na]+ 403.14402 198.1
[M-H]- 379.14752 196.0
[M+NH4]+ 398.18862 204.1
[M+K]+ 419.11796 185.7
[M+H-H2O]+ 363.15206 187.2
[M+HCOO]- 425.15300 201.5
[M+CH3COO]- 439.16865 212.5
[M+Na-2H]- 401.12947 194.0
[M]+ 380.15425 197.8
[M]- 380.15535 197.8
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.