CID 1379661

Chembl1173418

Structural Information

Molecular Formula
C12H8ClNO3S2
SMILES
C1=CC(=CC(=C1)Cl)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O
InChI
InChI=1S/C12H8ClNO3S2/c13-8-3-1-2-7(4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16)/b9-5-
InChIKey
SLXRWQLTAMSSFO-UITAMQMPSA-N
Compound name
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.9634 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.97068 165.9
[M+Na]+ 335.95262 175.8
[M-H]- 311.95612 170.6
[M+NH4]+ 330.99722 182.3
[M+K]+ 351.92656 168.3
[M+H-H2O]+ 295.96066 161.5
[M+HCOO]- 357.96160 171.3
[M+CH3COO]- 371.97725 196.5
[M+Na-2H]- 333.93807 161.6
[M]+ 312.96285 168.5
[M]- 312.96395 168.5
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.