CID 5341303

2-[(5z)-5-(2,4-dichlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C19H13Cl2NO3S2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)/C(=C/C3=C(C=C(C=C3)Cl)Cl)/SC2=S
InChI
InChI=1S/C19H13Cl2NO3S2/c20-13-7-6-12(14(21)10-13)9-16-17(23)22(19(26)27-16)15(18(24)25)8-11-4-2-1-3-5-11/h1-7,9-10,15H,8H2,(H,24,25)/b16-9-
InChIKey
RBOAQQXBDLTPHZ-SXGWCWSVSA-N
Compound name
2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.9714 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.97868 194.8
[M+Na]+ 459.96062 203.6
[M-H]- 435.96412 201.9
[M+NH4]+ 455.00522 206.5
[M+K]+ 475.93456 194.5
[M+H-H2O]+ 419.96866 189.9
[M+HCOO]- 481.96960 193.8
[M+CH3COO]- 495.98525 203.3
[M+Na-2H]- 457.94607 188.1
[M]+ 436.97085 198.7
[M]- 436.97195 198.7
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.