CID 508131

Schembl6790829

Structural Information

Molecular Formula
C23H13NO4S2
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C23H13NO4S2/c25-21-20(30-23(29)24(21)17-9-7-16(8-10-17)22(26)27)14-19-13-12-18(28-19)11-6-15-4-2-1-3-5-15/h1-5,7-10,12-14H,(H,26,27)
InChIKey
FOTJAQBLBDLXRE-UHFFFAOYSA-N
Compound name
4-[4-oxo-5-[[5-(2-phenylethynyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

431.0286 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.03588 216.5
[M+Na]+ 454.01782 229.0
[M-H]- 430.02132 225.3
[M+NH4]+ 449.06242 226.2
[M+K]+ 469.99176 219.8
[M+H-H2O]+ 414.02586 204.4
[M+HCOO]- 476.02680 221.7
[M+CH3COO]- 490.04245 223.7
[M+Na-2H]- 452.00327 208.1
[M]+ 431.02805 213.2
[M]- 431.02915 213.2
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