CID 205351

1-(m-chloro-beta-((2-ethylhexyl)oxy)phenethyl)pyridinium bromide

Structural Information

Molecular Formula
C21H29ClNO
SMILES
CCCCC(CC)COC(C[N+]1=CC=CC=C1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C21H29ClNO/c1-3-5-10-18(4-2)17-24-21(16-23-13-7-6-8-14-23)19-11-9-12-20(22)15-19/h6-9,11-15,18,21H,3-5,10,16-17H2,1-2H3/q+1
InChIKey
OYXCPVWNJKBCPL-UHFFFAOYSA-N
Compound name
1-[2-(3-chlorophenyl)-2-(2-ethylhexoxy)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.19376 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.20104 188.8
[M+Na]+ 369.18298 193.1
[M-H]- 345.18648 192.7
[M+NH4]+ 364.22758 200.9
[M+K]+ 385.15692 181.6
[M+H-H2O]+ 329.19102 182.5
[M+HCOO]- 391.19196 202.6
[M+CH3COO]- 405.20761 207.3
[M+Na-2H]- 367.16843 191.4
[M]+ 346.19321 192.3
[M]- 346.19431 192.3
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.