CID 1354136

2-thioxo-5-(2,3,4-trimethoxybenzylidene)-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C13H13NO4S2
SMILES
COC1=C(C(=C(C=C1)/C=C\2/C(=O)NC(=S)S2)OC)OC
InChI
InChI=1S/C13H13NO4S2/c1-16-8-5-4-7(10(17-2)11(8)18-3)6-9-12(15)14-13(19)20-9/h4-6H,1-3H3,(H,14,15,19)/b9-6-
InChIKey
RLKUSBAQGRQENV-TWGQIWQCSA-N
Compound name
(5Z)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.0286 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03588 167.2
[M+Na]+ 334.01782 176.7
[M-H]- 310.02132 171.7
[M+NH4]+ 329.06242 183.0
[M+K]+ 349.99176 170.8
[M+H-H2O]+ 294.02586 161.5
[M+HCOO]- 356.02680 177.7
[M+CH3COO]- 370.04245 199.1
[M+Na-2H]- 332.00327 163.4
[M]+ 311.02805 171.4
[M]- 311.02915 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.