CID 508122

Schembl6791455

Structural Information

Molecular Formula
C22H15NO5S2
SMILES
COC1=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/C22H15NO5S2/c1-27-16-8-4-13(5-9-16)18-11-10-17(28-18)12-19-20(24)23(22(29)30-19)15-6-2-14(3-7-15)21(25)26/h2-12H,1H3,(H,25,26)
InChIKey
YCPNUIIAOSZMAS-UHFFFAOYSA-N
Compound name
4-[5-[[5-(4-methoxyphenyl)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

437.03915 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.04643 202.8
[M+Na]+ 460.02837 212.4
[M-H]- 436.03187 215.0
[M+NH4]+ 455.07297 213.6
[M+K]+ 476.00231 206.6
[M+H-H2O]+ 420.03641 197.3
[M+HCOO]- 482.03735 213.6
[M+CH3COO]- 496.05300 212.7
[M+Na-2H]- 458.01382 196.4
[M]+ 437.03860 207.6
[M]- 437.03970 207.6
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