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 171.2
[M+Na]+ 360.14782 177.7
[M-H]- 336.15132 171.3
[M+NH4]+ 355.19242 187.7
[M+K]+ 376.12176 166.9
[M+H-H2O]+ 320.15586 168.9
[M+HCOO]- 382.15680 180.9
[M+CH3COO]- 396.17245 201.1
[M+Na-2H]- 358.13327 176.1
[M]+ 337.15805 171.1
[M]- 337.15915 171.1
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.