CID 135434946

4-[5-[[5-(1h-indol-2-yl)-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid

Structural Information

Molecular Formula
C23H14N2O4S2
SMILES
C1=CC2=C/C(=C/3\C=CC(=CC4=C(N(C(=S)S4)C5=CC=C(C=C5)C(=O)O)O)O3)/N=C2C=C1
InChI
InChI=1S/C23H14N2O4S2/c26-21-20(31-23(30)25(21)15-7-5-13(6-8-15)22(27)28)12-16-9-10-19(29-16)18-11-14-3-1-2-4-17(14)24-18/h1-12,26H,(H,27,28)/b16-12?,19-18-
InChIKey
FBMWBKDRPLYQJJ-PXQFEZRJSA-N
Compound name
4-[4-hydroxy-5-[[(5Z)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.0395 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.04678 205.5
[M+Na]+ 469.02872 220.1
[M-H]- 445.03222 218.8
[M+NH4]+ 464.07332 217.8
[M+K]+ 485.00266 213.0
[M+H-H2O]+ 429.03676 202.0
[M+HCOO]- 491.03770 219.7
[M+CH3COO]- 505.05335 216.9
[M+Na-2H]- 467.01417 200.8
[M]+ 446.03895 213.8
[M]- 446.04005 213.8
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

No patent data available for this compound.