CID 156860

Thionium

Structural Information

Molecular Formula
C32H66N2O4S
SMILES
CCCCCCCCCCOC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)OCCCCCCCCCC
InChI
InChI=1S/C32H66N2O4S/c1-7-9-11-13-15-17-19-21-25-37-31(35)29-33(3,4)23-27-39-28-24-34(5,6)30-32(36)38-26-22-20-18-16-14-12-10-8-2/h7-30H2,1-6H3/q+2
InChIKey
KSPKWLGETDUVGQ-UHFFFAOYSA-N
Compound name
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethylsulfanyl]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

615
Patents

574.4743 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.48158 276.8
[M+Na]+ 597.46352 281.3
[M-H]- 573.46702 269.4
[M+NH4]+ 592.50812 281.3
[M+K]+ 613.43746 279.6
[M+H-H2O]+ 557.47156 264.7
[M+HCOO]- 619.47250 289.3
[M+CH3COO]- 633.48815 254.8
[M+Na-2H]- 595.44897 260.0
[M]+ 574.47375 276.0
[M]- 574.47485 276.0
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.