CID 459577

1-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]pyridin-1-ium

Structural Information

Molecular Formula
C21H22NO2
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2OCCOCC[N+]3=CC=CC=C3
InChI
InChI=1S/C21H22NO2/c1-3-9-19(10-4-1)20-11-5-6-12-21(20)24-18-17-23-16-15-22-13-7-2-8-14-22/h1-14H,15-18H2/q+1
InChIKey
PRLGUINIGWSFCR-UHFFFAOYSA-N
Compound name
1-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.16504 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.17232 182.3
[M+Na]+ 343.15426 187.4
[M-H]- 319.15776 189.8
[M+NH4]+ 338.19886 193.8
[M+K]+ 359.12820 176.6
[M+H-H2O]+ 303.16230 173.9
[M+HCOO]- 365.16324 203.9
[M+CH3COO]- 379.17889 200.3
[M+Na-2H]- 341.13971 189.9
[M]+ 320.16449 183.1
[M]- 320.16559 183.1
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.