CID 1352523

Chembl3930279

Structural Information

Molecular Formula
C12H11NO4S2
SMILES
COC1=CC(=CC(=C1O)OC)/C=C\2/C(=O)NC(=S)S2
InChI
InChI=1S/C12H11NO4S2/c1-16-7-3-6(4-8(17-2)10(7)14)5-9-11(15)13-12(18)19-9/h3-5,14H,1-2H3,(H,13,15,18)/b9-5-
InChIKey
PCIQZJDFKLRXIO-UITAMQMPSA-N
Compound name
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

297.01294 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02022 163.1
[M+Na]+ 320.00216 172.6
[M-H]- 296.00566 166.3
[M+NH4]+ 315.04676 178.8
[M+K]+ 335.97610 166.1
[M+H-H2O]+ 280.01020 157.9
[M+HCOO]- 342.01114 172.5
[M+CH3COO]- 356.02679 193.8
[M+Na-2H]- 317.98761 159.4
[M]+ 297.01239 165.2
[M]- 297.01349 165.2
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

patents stripe