CID 5724074

1261158-86-4

Structural Information

Molecular Formula
C15H13Cl2NO3S2
SMILES
CCCC(C(=O)O)N1C(=O)/C(=C/C2=C(C=C(C=C2)Cl)Cl)/SC1=S
InChI
InChI=1S/C15H13Cl2NO3S2/c1-2-3-11(14(20)21)18-13(19)12(23-15(18)22)6-8-4-5-9(16)7-10(8)17/h4-7,11H,2-3H2,1H3,(H,20,21)/b12-6-
InChIKey
GVWMZTLFUNPRTG-SDQBBNPISA-N
Compound name
2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

388.9714 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.97868 181.9
[M+Na]+ 411.96062 190.8
[M-H]- 387.96412 186.1
[M+NH4]+ 407.00522 195.8
[M+K]+ 427.93456 182.5
[M+H-H2O]+ 371.96866 178.3
[M+HCOO]- 433.96960 180.5
[M+CH3COO]- 447.98525 211.4
[M+Na-2H]- 409.94607 174.6
[M]+ 388.97085 186.3
[M]- 388.97195 186.3
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.