CID 508159

Schembl6784929

Structural Information

Molecular Formula
C21H12N2O6S2
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H12N2O6S2/c24-19-18(31-21(30)22(19)13-7-5-12(6-8-13)20(25)26)11-14-9-10-17(29-14)15-3-1-2-4-16(15)23(27)28/h1-11H,(H,25,26)
InChIKey
SXARUAGCZYUIQG-UHFFFAOYSA-N
Compound name
4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

452.01367 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.02095 206.5
[M+Na]+ 475.00289 212.9
[M-H]- 451.00639 218.2
[M+NH4]+ 470.04749 214.8
[M+K]+ 490.97683 202.9
[M+H-H2O]+ 435.01093 204.4
[M+HCOO]- 497.01187 217.6
[M+CH3COO]- 511.02752 217.5
[M+Na-2H]- 472.98834 203.7
[M]+ 452.01312 206.5
[M]- 452.01422 206.5
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