CID 508123

Schembl6797364

Structural Information

Molecular Formula
C21H13NO5S3
SMILES
CC(=O)C1=CC=C(S1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H13NO5S3/c1-11(23)16-8-9-17(29-16)15-7-6-14(27-15)10-18-19(24)22(21(28)30-18)13-4-2-12(3-5-13)20(25)26/h2-10H,1H3,(H,25,26)
InChIKey
PMZGVIRRKKDMBE-UHFFFAOYSA-N
Compound name
4-[5-[[5-(5-acetylthiophen-2-yl)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

454.99557 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.00285 208.8
[M+Na]+ 477.98479 219.9
[M-H]- 453.98829 221.4
[M+NH4]+ 473.02939 221.1
[M+K]+ 493.95873 213.8
[M+H-H2O]+ 437.99283 206.4
[M+HCOO]- 499.99377 216.3
[M+CH3COO]- 514.00942 218.6
[M+Na-2H]- 475.97024 200.7
[M]+ 454.99502 214.6
[M]- 454.99612 214.6
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