CID 1270546

Chembl377337

Structural Information

Molecular Formula
C15H9NO4S2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)NC(=S)S3
InChI
InChI=1S/C15H9NO4S2/c17-13-12(22-15(21)16-13)7-10-4-5-11(20-10)8-2-1-3-9(6-8)14(18)19/h1-7H,(H,18,19)(H,16,17,21)/b12-7-
InChIKey
BHFPIPOWNHCUDR-GHXNOFRVSA-N
Compound name
3-[5-[(Z)-(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

2
References

10
Patents

330.9973 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.00458 174.9
[M+Na]+ 353.98652 184.5
[M-H]- 329.99002 182.6
[M+NH4]+ 349.03112 189.4
[M+K]+ 369.96046 178.7
[M+H-H2O]+ 313.99456 170.5
[M+HCOO]- 375.99550 184.8
[M+CH3COO]- 390.01115 185.7
[M+Na-2H]- 351.97197 170.0
[M]+ 330.99675 175.9
[M]- 330.99785 175.9
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