CID 5956091

2-(2-((3-hydroxypropyl)amino)-2-(methylthio)vinyl)-1-methylquinolinium iodide

Structural Information

Molecular Formula
C16H21N2OS
SMILES
C[N+]1=C(C=CC2=CC=CC=C21)/C=C(\NCCCO)/SC
InChI
InChI=1S/C16H20N2OS/c1-18-14(12-16(20-2)17-10-5-11-19)9-8-13-6-3-4-7-15(13)18/h3-4,6-9,12,19H,5,10-11H2,1-2H3/p+1
InChIKey
YBIXHWVOFVVNLN-UHFFFAOYSA-O
Compound name
3-[[(E)-2-(1-methylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.13745 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.14473 165.4
[M+Na]+ 312.12667 171.6
[M-H]- 288.13017 167.0
[M+NH4]+ 307.17127 180.3
[M+K]+ 328.10061 160.2
[M+H-H2O]+ 272.13471 160.8
[M+HCOO]- 334.13565 179.6
[M+CH3COO]- 348.15130 195.1
[M+Na-2H]- 310.11212 170.4
[M]+ 289.13690 166.1
[M]- 289.13800 166.1
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.