CID 6480758

Chembl191764

Structural Information

Molecular Formula
C15H10ClNO4S
SMILES
C1=CC(=CC=C1NC2=C(C(=O)C3=C(C2=O)C=C(S3)CO)Cl)O
InChI
InChI=1S/C15H10ClNO4S/c16-11-12(17-7-1-3-8(19)4-2-7)13(20)10-5-9(6-18)22-15(10)14(11)21/h1-5,17-19H,6H2
InChIKey
ULAJGFCTPDOWCH-UHFFFAOYSA-N
Compound name
6-chloro-5-(4-hydroxyanilino)-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.0019 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.00918 170.9
[M+Na]+ 357.99112 181.9
[M-H]- 333.99462 177.3
[M+NH4]+ 353.03572 188.0
[M+K]+ 373.96506 175.0
[M+H-H2O]+ 317.99916 166.6
[M+HCOO]- 380.00010 183.7
[M+CH3COO]- 394.01575 204.6
[M+Na-2H]- 355.97657 171.4
[M]+ 335.00135 175.8
[M]- 335.00245 175.8
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.