CID 508086

Schembl6791091

Structural Information

Molecular Formula
C19H13NO5S2
SMILES
C1=CC=C2C(=C1)C=C(O2)C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)CCC(=O)O
InChI
InChI=1S/C19H13NO5S2/c21-17(22)7-8-20-18(23)16(27-19(20)26)10-12-5-6-14(24-12)15-9-11-3-1-2-4-13(11)25-15/h1-6,9-10H,7-8H2,(H,21,22)
InChIKey
BNNJRWDHJHFLIJ-UHFFFAOYSA-N
Compound name
3-[5-[[5-(1-benzofuran-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

399.02353 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.03081 193.3
[M+Na]+ 422.01275 204.9
[M-H]- 398.01625 205.0
[M+NH4]+ 417.05735 207.9
[M+K]+ 437.98669 201.5
[M+H-H2O]+ 382.02079 191.3
[M+HCOO]- 444.02173 205.4
[M+CH3COO]- 458.03738 204.9
[M+Na-2H]- 419.99820 188.3
[M]+ 399.02298 201.4
[M]- 399.02408 201.4
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

patents stripe