CID 16728158

Chembl396802

Structural Information

Molecular Formula
C16H11NO4S2
SMILES
CN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=CC=C3)C(=O)O)/SC1=S
InChI
InChI=1S/C16H11NO4S2/c1-17-14(18)13(23-16(17)22)8-11-5-6-12(21-11)9-3-2-4-10(7-9)15(19)20/h2-8H,1H3,(H,19,20)/b13-8-
InChIKey
RQVQFTISUPZPGU-JYRVWZFOSA-N
Compound name
3-[5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

345.01294 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.02022 178.9
[M+Na]+ 368.00216 189.2
[M-H]- 344.00566 188.1
[M+NH4]+ 363.04676 193.8
[M+K]+ 383.97610 184.1
[M+H-H2O]+ 328.01020 174.4
[M+HCOO]- 390.01114 189.8
[M+CH3COO]- 404.02679 204.3
[M+Na-2H]- 365.98761 173.2
[M]+ 345.01239 182.3
[M]- 345.01349 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe