CID 5708124

(z)-2-(5-(2,4-dichlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C15H13Cl2NO3S2
SMILES
CC(C)C(C(=O)O)N1C(=O)/C(=C/C2=C(C=C(C=C2)Cl)Cl)/SC1=S
InChI
InChI=1S/C15H13Cl2NO3S2/c1-7(2)12(14(20)21)18-13(19)11(23-15(18)22)5-8-3-4-9(16)6-10(8)17/h3-7,12H,1-2H3,(H,20,21)/b11-5-
InChIKey
VJZKEKLLAISPQJ-WZUFQYTHSA-N
Compound name
2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

388.9714 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.97868 180.5
[M+Na]+ 411.96062 188.9
[M-H]- 387.96412 184.8
[M+NH4]+ 407.00522 194.3
[M+K]+ 427.93456 181.2
[M+H-H2O]+ 371.96866 177.2
[M+HCOO]- 433.96960 178.0
[M+CH3COO]- 447.98525 212.3
[M+Na-2H]- 409.94607 172.5
[M]+ 388.97085 184.5
[M]- 388.97195 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.