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 192.4
[M+Na]+ 419.04946 199.3
[M-H]- 395.05296 199.0
[M+NH4]+ 414.09406 203.6
[M+K]+ 435.02340 190.1
[M+H-H2O]+ 379.05750 184.9
[M+HCOO]- 441.05844 202.5
[M+CH3COO]- 455.07409 216.0
[M+Na-2H]- 417.03491 188.3
[M]+ 396.05969 192.1
[M]- 396.06079 192.1
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.