CID 508141

Schembl6785808

Structural Information

Molecular Formula
C25H21NO4S2
SMILES
CCCCC1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C25H21NO4S2/c1-2-3-4-16-5-7-17(8-6-16)21-14-13-20(30-21)15-22-23(27)26(25(31)32-22)19-11-9-18(10-12-19)24(28)29/h5-15H,2-4H2,1H3,(H,28,29)
InChIKey
AUVOIFIFVVINEL-UHFFFAOYSA-N
Compound name
4-[5-[[5-(4-butylphenyl)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

6
Patents

463.0912 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.09848 211.9
[M+Na]+ 486.08042 220.5
[M-H]- 462.08392 223.5
[M+NH4]+ 481.12502 221.8
[M+K]+ 502.05436 213.5
[M+H-H2O]+ 446.08846 205.9
[M+HCOO]- 508.08940 221.5
[M+CH3COO]- 522.10505 220.7
[M+Na-2H]- 484.06587 203.8
[M]+ 463.09065 216.2
[M]- 463.09175 216.2
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

No patent data available for this compound.