CID 5781077

Nsc 316720

Structural Information

Molecular Formula
C18H23N2OS
SMILES
CC1=CC2=C(C=C1)[N+](=C(C=C2)/C=C(/N3CCOCC3)\SC)C
InChI
InChI=1S/C18H23N2OS/c1-14-4-7-17-15(12-14)5-6-16(19(17)2)13-18(22-3)20-8-10-21-11-9-20/h4-7,12-13H,8-11H2,1-3H3/q+1
InChIKey
AECBUTHHCHSJJE-UHFFFAOYSA-N
Compound name
4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.1531 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16038 170.3
[M+Na]+ 338.14232 186.5
[M+NH4]+ 333.18692 180.2
[M+K]+ 354.11626 177.1
[M-H]- 314.14582 177.6
[M+Na-2H]- 336.12777 177.4
[M]+ 315.15255 175.7
[M]- 315.15365 175.7
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.