CID 6480783

5-benzyloxy-2-(2-thioxothiazolidine-3-carbonyl)pyran-4-one

Structural Information

Molecular Formula
C16H13NO4S2
SMILES
C1CSC(=S)N1C(=O)C2=CC(=O)C(=CO2)OCC3=CC=CC=C3
InChI
InChI=1S/C16H13NO4S2/c18-12-8-13(15(19)17-6-7-23-16(17)22)21-10-14(12)20-9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2
InChIKey
HIUVUVGRLDJBIN-UHFFFAOYSA-N
Compound name
5-phenylmethoxy-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.0286 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03588 177.2
[M+Na]+ 370.01782 186.0
[M-H]- 346.02132 186.6
[M+NH4]+ 365.06242 190.2
[M+K]+ 385.99176 181.6
[M+H-H2O]+ 330.02586 170.3
[M+HCOO]- 392.02680 188.6
[M+CH3COO]- 406.04245 188.1
[M+Na-2H]- 368.00327 175.5
[M]+ 347.02805 180.9
[M]- 347.02915 180.9
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.