CID 114291

Quinolinium, 2-(ethylthio)-6-methoxy-1-(phenylmethyl)-, iodide

Structural Information

Molecular Formula
C19H20NOS
SMILES
CCSC1=[N+](C2=C(C=C1)C=C(C=C2)OC)CC3=CC=CC=C3
InChI
InChI=1S/C19H20NOS/c1-3-22-19-12-9-16-13-17(21-2)10-11-18(16)20(19)14-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3/q+1
InChIKey
PLLVHJROZOFAGJ-UHFFFAOYSA-N
Compound name
1-benzyl-2-ethylsulfanyl-6-methoxyquinolin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.12656 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13384 173.3
[M+Na]+ 333.11578 181.8
[M-H]- 309.11928 179.9
[M+NH4]+ 328.16038 188.2
[M+K]+ 349.08972 170.3
[M+H-H2O]+ 293.12382 167.2
[M+HCOO]- 355.12476 189.3
[M+CH3COO]- 369.14041 199.9
[M+Na-2H]- 331.10123 179.1
[M]+ 310.12601 176.6
[M]- 310.12711 176.6
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.