CID 24845859

2-(2-((formylmethyl)amino)-2-(methylthio)vinyl)-1-methylquinolinium iodide dimethyl acetal

Structural Information

Molecular Formula
C17H25N2O3S
SMILES
CC1C(=C([N+](C2C1(C=CC=C2)C)(C)O)/C=C(\NCC=O)/SC)O
InChI
InChI=1S/C17H24N2O3S/c1-12-16(21)13(11-15(23-4)18-9-10-20)19(3,22)14-7-5-6-8-17(12,14)2/h5-8,10-12,14,18,22H,9H2,1-4H3/p+1/b15-11+
InChIKey
SSZVKOUYSFIASI-RVDMUPIBSA-O
Compound name
2-[[(E)-2-(1,3-dihydroxy-1,4,4a-trimethyl-4,8a-dihydroquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]amino]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1586 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16588 173.8
[M+Na]+ 360.14782 185.1
[M+NH4]+ 355.19242 183.9
[M+K]+ 376.12176 174.6
[M-H]- 336.15132 175.9
[M+Na-2H]- 358.13327 179.9
[M]+ 337.15805 176.9
[M]- 337.15915 176.9
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.