CID 6480739

Chembl192730

Structural Information

Molecular Formula
C16H13NO3S
SMILES
CC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=C(S3)CO
InChI
InChI=1S/C16H13NO3S/c1-9-2-4-10(5-3-9)17-13-7-14(19)16-12(15(13)20)6-11(8-18)21-16/h2-7,17-18H,8H2,1H3
InChIKey
SSHMGRJMCCCLBN-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-(4-methylanilino)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.0616 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06888 165.5
[M+Na]+ 322.05082 175.3
[M-H]- 298.05432 172.8
[M+NH4]+ 317.09542 183.7
[M+K]+ 338.02476 169.6
[M+H-H2O]+ 282.05886 159.6
[M+HCOO]- 344.05980 183.8
[M+CH3COO]- 358.07545 202.6
[M+Na-2H]- 320.03627 166.6
[M]+ 299.06105 168.4
[M]- 299.06215 168.4
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.