CID 508091

Schembl6790934

Structural Information

Molecular Formula
C15H11NO4S3
SMILES
C1=CSC(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C15H11NO4S3/c17-13(18)5-6-16-14(19)12(23-15(16)21)8-9-3-4-10(20-9)11-2-1-7-22-11/h1-4,7-8H,5-6H2,(H,17,18)
InChIKey
PETNXDAIJDCWQA-UHFFFAOYSA-N
Compound name
3-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

364.98502 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.99230 185.4
[M+Na]+ 387.97424 197.0
[M-H]- 363.97774 194.7
[M+NH4]+ 383.01884 201.6
[M+K]+ 403.94818 191.5
[M+H-H2O]+ 347.98228 183.0
[M+HCOO]- 409.98322 193.9
[M+CH3COO]- 423.99887 196.5
[M+Na-2H]- 385.95969 178.9
[M]+ 364.98447 190.5
[M]- 364.98557 190.5
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