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]+ 286.053236 161.0
[M+Na]+ 308.035178 170.4
[M-H]- 284.038684 168.2
[M+NH4]+ 303.079783 179.5
[M+K]+ 324.009118 164.9
[M+H-H2O]+ 268.043220 155.0
[M+HCOO]- 330.044161 179.7
[M+CH3COO]- 344.059811 173.4
[M+Na-2H]- 306.020626 163.2
[M]+ 285.04541142 163.2
[M]- 285.04650858 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.