CID 6480734

Chembl370499

Structural Information

Molecular Formula
C15H11NO3S
SMILES
C1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=C(S3)CO
InChI
InChI=1S/C15H11NO3S/c17-8-10-6-11-14(19)12(7-13(18)15(11)20-10)16-9-4-2-1-3-5-9/h1-7,16-17H,8H2
InChIKey
GOUVLWMLYOCZQC-UHFFFAOYSA-N
Compound name
5-anilino-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.04596 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05324 161.0
[M+Na]+ 308.03518 170.4
[M-H]- 284.03868 168.2
[M+NH4]+ 303.07978 179.5
[M+K]+ 324.00912 164.9
[M+H-H2O]+ 268.04322 155.0
[M+HCOO]- 330.04416 179.7
[M+CH3COO]- 344.05981 173.4
[M+Na-2H]- 306.02063 163.2
[M]+ 285.04541 163.2
[M]- 285.04651 163.2
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.