CID 6448365

4-(((5-(3-phenyl-2-propenylidene)-4-oxo-2-thioxothiazolidin-3-yl)methyl)amino)benzoic acid

Structural Information

Molecular Formula
C20H16N2O3S2
SMILES
C1=CC=C(C=C1)/C=C/C=C/2\C(=O)N(C(=S)S2)CNC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H16N2O3S2/c23-18-17(8-4-7-14-5-2-1-3-6-14)27-20(26)22(18)13-21-16-11-9-15(10-12-16)19(24)25/h1-12,21H,13H2,(H,24,25)/b7-4+,17-8+
InChIKey
HWSFGEAZFKCFHO-AQHRCUNFSA-N
Compound name
4-[[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.06024 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06752 190.9
[M+Na]+ 419.04946 201.1
[M+NH4]+ 414.09406 196.8
[M+K]+ 435.02340 192.1
[M-H]- 395.05296 194.6
[M+Na-2H]- 417.03491 196.0
[M]+ 396.05969 194.0
[M]- 396.06079 194.0
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.