CID 508117

Schembl6791360

Structural Information

Molecular Formula
C21H12ClNO4S2
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)Cl
InChI
InChI=1S/C21H12ClNO4S2/c22-16-4-2-1-3-15(16)17-10-9-14(27-17)11-18-19(24)23(21(28)29-18)13-7-5-12(6-8-13)20(25)26/h1-11H,(H,25,26)
InChIKey
JUEZGLZGJGJVQB-UHFFFAOYSA-N
Compound name
4-[5-[[5-(2-chlorophenyl)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

440.98962 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.99690 203.5
[M+Na]+ 463.97884 214.4
[M-H]- 439.98234 216.0
[M+NH4]+ 459.02344 215.3
[M+K]+ 479.95278 207.2
[M+H-H2O]+ 423.98688 198.8
[M+HCOO]- 485.98782 209.9
[M+CH3COO]- 500.00347 213.5
[M+Na-2H]- 461.96429 196.6
[M]+ 440.98907 208.7
[M]- 440.99017 208.7
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