CID 1394178

Chembl233375

Structural Information

Molecular Formula
C11H9NO4S
SMILES
COC1=C(C=C(C=C1)/C=C\2/C(=O)NC(=O)S2)O
InChI
InChI=1S/C11H9NO4S/c1-16-8-3-2-6(4-7(8)13)5-9-10(14)12-11(15)17-9/h2-5,13H,1H3,(H,12,14,15)/b9-5-
InChIKey
MHRJJGJJVMGLRQ-UITAMQMPSA-N
Compound name
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

251.02522 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.03250 153.0
[M+Na]+ 274.01444 162.4
[M-H]- 250.01794 156.7
[M+NH4]+ 269.05904 170.2
[M+K]+ 289.98838 157.5
[M+H-H2O]+ 234.02248 147.3
[M+HCOO]- 296.02342 168.3
[M+CH3COO]- 310.03907 184.9
[M+Na-2H]- 271.99989 151.9
[M]+ 251.02467 153.4
[M]- 251.02577 153.4
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