CID 5982458

2-(2-(4-(3-hydroxypropyl)-1-piperazinyl)-2-(methylthio)ethenyl)-1-methylquinolinium iodide

Structural Information

Molecular Formula
C20H28N3OS
SMILES
C[N+]1=C(C=CC2=CC=CC=C21)/C=C(\N3CCN(CC3)CCCO)/SC
InChI
InChI=1S/C20H28N3OS/c1-21-18(9-8-17-6-3-4-7-19(17)21)16-20(25-2)23-13-11-22(12-14-23)10-5-15-24/h3-4,6-9,16,24H,5,10-15H2,1-2H3/q+1
InChIKey
XDYWKQMBCXHYQV-UHFFFAOYSA-N
Compound name
3-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1953 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.20258 182.8
[M+Na]+ 381.18452 197.4
[M+NH4]+ 376.22912 191.3
[M+K]+ 397.15846 187.9
[M-H]- 357.18802 187.4
[M+Na-2H]- 379.16997 188.9
[M]+ 358.19475 187.0
[M]- 358.19585 187.0
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.