CID 5720242

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

Structural Information

Molecular Formula
C16H15Cl2NO3S2
SMILES
CC(C)CC(C(=O)O)N1C(=O)/C(=C/C2=C(C=C(C=C2)Cl)Cl)/SC1=S
InChI
InChI=1S/C16H15Cl2NO3S2/c1-8(2)5-12(15(21)22)19-14(20)13(24-16(19)23)6-9-3-4-10(17)7-11(9)18/h3-4,6-8,12H,5H2,1-2H3,(H,21,22)/b13-6-
InChIKey
QTZKGAGNGPTZCE-MLPAPPSSSA-N
Compound name
2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

402.98703 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.99431 184.6
[M+Na]+ 425.97625 192.6
[M-H]- 401.97975 188.7
[M+NH4]+ 421.02085 197.9
[M+K]+ 441.95019 184.7
[M+H-H2O]+ 385.98429 181.1
[M+HCOO]- 447.98523 181.9
[M+CH3COO]- 462.00088 215.1
[M+Na-2H]- 423.96170 176.2
[M]+ 402.98648 188.9
[M]- 402.98758 188.9
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.