CID 1202787

2-(5-{[(5z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid

Structural Information

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

0
References

4
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

No literature data available for this compound.

Patent stripe

patents stripe