CID 6475891

Methyl 2-[(5z)-5-(1,3-benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]acetate

Structural Information

Molecular Formula
C14H11NO5S2
SMILES
COC(=O)CN1C(=O)/C(=C/C2=CC3=C(C=C2)OCO3)/SC1=S
InChI
InChI=1S/C14H11NO5S2/c1-18-12(16)6-15-13(17)11(22-14(15)21)5-8-2-3-9-10(4-8)20-7-19-9/h2-5H,6-7H2,1H3/b11-5-
InChIKey
GHLLYXQLOUTQOX-WZUFQYTHSA-N
Compound name
methyl 2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.00787 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.01515 175.1
[M+Na]+ 359.99709 184.9
[M-H]- 336.00059 183.3
[M+NH4]+ 355.04169 190.7
[M+K]+ 375.97103 182.9
[M+H-H2O]+ 320.00513 171.8
[M+HCOO]- 382.00607 184.8
[M+CH3COO]- 396.02172 203.5
[M+Na-2H]- 357.98254 172.3
[M]+ 337.00732 181.1
[M]- 337.00842 181.1
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.