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 174.2
[M+Na]+ 338.14232 180.4
[M-H]- 314.14582 179.1
[M+NH4]+ 333.18692 186.1
[M+K]+ 354.11626 170.4
[M+H-H2O]+ 298.15036 167.8
[M+HCOO]- 360.15130 183.5
[M+CH3COO]- 374.16695 199.8
[M+Na-2H]- 336.12777 177.4
[M]+ 315.15255 172.7
[M]- 315.15365 172.7
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.