CID 5341286

1261158-90-0

Structural Information

Molecular Formula
C13H9Cl2NO3S2
SMILES
CC(C(=O)O)N1C(=O)/C(=C/C2=C(C=C(C=C2)Cl)Cl)/SC1=S
InChI
InChI=1S/C13H9Cl2NO3S2/c1-6(12(18)19)16-11(17)10(21-13(16)20)4-7-2-3-8(14)5-9(7)15/h2-6H,1H3,(H,18,19)/b10-4-
InChIKey
NYFNZROPRHZBME-WMZJFQQLSA-N
Compound name
2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

360.9401 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.94738 173.7
[M+Na]+ 383.92932 183.4
[M-H]- 359.93282 178.3
[M+NH4]+ 378.97392 188.7
[M+K]+ 399.90326 175.6
[M+H-H2O]+ 343.93736 170.5
[M+HCOO]- 405.93830 172.9
[M+CH3COO]- 419.95395 205.7
[M+Na-2H]- 381.91477 167.2
[M]+ 360.93955 177.4
[M]- 360.94065 177.4
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.