CID 6480753

Chembl191776

Structural Information

Molecular Formula
C15H9Cl2NO3S
SMILES
C1=CC(=CC=C1NC2=C(C(=O)C3=C(C2=O)C=C(S3)CO)Cl)Cl
InChI
InChI=1S/C15H9Cl2NO3S/c16-7-1-3-8(4-2-7)18-12-11(17)14(21)15-10(13(12)20)5-9(6-19)22-15/h1-5,18-19H,6H2
InChIKey
MWYDDJSEHUCCJU-UHFFFAOYSA-N
Compound name
6-chloro-5-(4-chloroanilino)-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.96802 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.97530 175.2
[M+Na]+ 375.95724 187.2
[M-H]- 351.96074 182.4
[M+NH4]+ 371.00184 192.9
[M+K]+ 391.93118 179.5
[M+H-H2O]+ 335.96528 171.5
[M+HCOO]- 397.96622 184.2
[M+CH3COO]- 411.98187 187.0
[M+Na-2H]- 373.94269 174.9
[M]+ 352.96747 181.5
[M]- 352.96857 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.