CID 3054478

8-(2-(butylthio)ethoxy)-1-methylquinolinium iodide

Structural Information

Molecular Formula
C16H22NOS
SMILES
CCCCSCCOC1=CC=CC2=C1[N+](=CC=C2)C
InChI
InChI=1S/C16H22NOS/c1-3-4-12-19-13-11-18-15-9-5-7-14-8-6-10-17(2)16(14)15/h5-10H,3-4,11-13H2,1-2H3/q+1
InChIKey
UVGFFMFYDASRGI-UHFFFAOYSA-N
Compound name
8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1422 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14948 163.7
[M+Na]+ 299.13142 171.3
[M-H]- 275.13492 166.8
[M+NH4]+ 294.17602 180.4
[M+K]+ 315.10536 161.1
[M+H-H2O]+ 259.13946 158.9
[M+HCOO]- 321.14040 179.4
[M+CH3COO]- 335.15605 194.0
[M+Na-2H]- 297.11687 169.3
[M]+ 276.14165 168.3
[M]- 276.14275 168.3
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.