CID 793017

Quinolinium, 1-ethyl-2-(ethylthio)-, iodide

Structural Information

Molecular Formula
C13H16NS
SMILES
CC[N+]1=C(C=CC2=CC=CC=C21)SCC
InChI
InChI=1S/C13H16NS/c1-3-14-12-8-6-5-7-11(12)9-10-13(14)15-4-2/h5-10H,3-4H2,1-2H3/q+1
InChIKey
PLOBQIIHIKNEFP-UHFFFAOYSA-N
Compound name
1-ethyl-2-ethylsulfanylquinolin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

218.10034 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10762 145.8
[M+Na]+ 241.08956 155.0
[M-H]- 217.09306 149.6
[M+NH4]+ 236.13416 165.0
[M+K]+ 257.06350 145.1
[M+H-H2O]+ 201.09760 141.9
[M+HCOO]- 263.09854 162.3
[M+CH3COO]- 277.11419 183.1
[M+Na-2H]- 239.07501 152.9
[M]+ 218.09979 148.0
[M]- 218.10089 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe