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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.020216	163.1
[M+Na]+	320.002158	172.6
[M-H]-	296.005664	166.3
[M+NH4]+	315.046763	178.8
[M+K]+	335.976098	166.1
[M+H-H2O]+	280.010200	157.9
[M+HCOO]-	342.011141	172.5
[M+CH3COO]-	356.026791	193.8
[M+Na-2H]-	317.987606	159.4
[M]+	297.01239142	165.2
[M]-	297.01348858	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe