CID 508150

Schembl6790545

Structural Information

Molecular Formula
C21H13NO4S2
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
InChI
InChI=1S/C21H13NO4S2/c23-19-18(12-16-10-11-17(26-16)13-4-2-1-3-5-13)28-21(27)22(19)15-8-6-14(7-9-15)20(24)25/h1-12H,(H,24,25)
InChIKey
QAHMUMQBHABRJN-UHFFFAOYSA-N
Compound name
4-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

407.0286 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03588 195.9
[M+Na]+ 430.01782 205.7
[M-H]- 406.02132 208.0
[M+NH4]+ 425.06242 207.9
[M+K]+ 445.99176 199.4
[M+H-H2O]+ 390.02586 190.4
[M+HCOO]- 452.02680 206.9
[M+CH3COO]- 466.04245 206.1
[M+Na-2H]- 428.00327 190.0
[M]+ 407.02805 198.6
[M]- 407.02915 198.6
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