CID 6477430

Chembl4530195

Structural Information

Molecular Formula
C17H11NO5S2
SMILES
CC1=CC(=O)/C(=C/N2C(=O)/C(=C/C3=CC(=CC=C3)O)/SC2=S)/C(=O)O1
InChI
InChI=1S/C17H11NO5S2/c1-9-5-13(20)12(16(22)23-9)8-18-15(21)14(25-17(18)24)7-10-3-2-4-11(19)6-10/h2-8,19H,1H3/b12-8-,14-7-
InChIKey
XWRJSXFGIHCWRZ-AQNQMEFGSA-N
Compound name
(3Z)-3-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-6-methylpyran-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.00787 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.01515 184.0
[M+Na]+ 395.99709 193.7
[M-H]- 372.00059 192.1
[M+NH4]+ 391.04169 195.7
[M+K]+ 411.97103 186.8
[M+H-H2O]+ 356.00513 178.2
[M+HCOO]- 418.00607 192.2
[M+CH3COO]- 432.02172 210.1
[M+Na-2H]- 393.98254 178.8
[M]+ 373.00732 185.1
[M]- 373.00842 185.1
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.