CID 6480741

Chembl191404

Structural Information

Molecular Formula
C15H11NO4S
SMILES
C1=CC(=CC=C1NC2=CC(=O)C3=C(C2=O)C=C(S3)CO)O
InChI
InChI=1S/C15H11NO4S/c17-7-10-5-11-14(20)12(6-13(19)15(11)21-10)16-8-1-3-9(18)4-2-8/h1-6,16-18H,7H2
InChIKey
PNTPSSVBDIWYBU-UHFFFAOYSA-N
Compound name
5-(4-hydroxyanilino)-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.0409 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04818 163.9
[M+Na]+ 324.03012 173.4
[M-H]- 300.03362 169.9
[M+NH4]+ 319.07472 181.1
[M+K]+ 340.00406 167.7
[M+H-H2O]+ 284.03816 158.3
[M+HCOO]- 346.03910 181.2
[M+CH3COO]- 360.05475 199.6
[M+Na-2H]- 322.01557 165.4
[M]+ 301.04035 166.1
[M]- 301.04145 166.1
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.