CID 1369636

Ccg-11961

Structural Information

Molecular Formula
C12H7Cl2NO3S2
SMILES
C1=CC(=C(C=C1/C=C/2\C(=O)N(C(=S)S2)CC(=O)O)Cl)Cl
InChI
InChI=1S/C12H7Cl2NO3S2/c13-7-2-1-6(3-8(7)14)4-9-11(18)15(5-10(16)17)12(19)20-9/h1-4H,5H2,(H,16,17)/b9-4+
InChIKey
MIKAHYVSSIAFAM-RUDMXATFSA-N
Compound name
2-[(5E)-5-[(3,4-dichlorophenyl)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

346.92444 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.93172 170.8
[M+Na]+ 369.91366 181.4
[M-H]- 345.91716 175.4
[M+NH4]+ 364.95826 186.5
[M+K]+ 385.88760 173.2
[M+H-H2O]+ 329.92170 167.5
[M+HCOO]- 391.92264 171.3
[M+CH3COO]- 405.93829 202.0
[M+Na-2H]- 367.89911 165.4
[M]+ 346.92389 174.6
[M]- 346.92499 174.6
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.