CID 508090

Schembl6790439

Structural Information

Molecular Formula
C15H11NO5S2
SMILES
C1=COC(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C15H11NO5S2/c17-13(18)5-6-16-14(19)12(23-15(16)22)8-9-3-4-11(21-9)10-2-1-7-20-10/h1-4,7-8H,5-6H2,(H,17,18)
InChIKey
FSLFLJUCXHIIIT-UHFFFAOYSA-N
Compound name
3-[5-[[5-(furan-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

7
Patents

349.00787 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.01515 180.5
[M+Na]+ 371.99709 191.6
[M-H]- 348.00059 191.2
[M+NH4]+ 367.04169 195.9
[M+K]+ 387.97103 188.8
[M+H-H2O]+ 332.00513 177.8
[M+HCOO]- 394.00607 193.8
[M+CH3COO]- 408.02172 202.8
[M+Na-2H]- 369.98254 175.0
[M]+ 349.00732 187.5
[M]- 349.00842 187.5
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