CID 6480740

Chembl195394

Structural Information

Molecular Formula
C16H13NO4S
SMILES
COC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=C(S3)CO
InChI
InChI=1S/C16H13NO4S/c1-21-10-4-2-9(3-5-10)17-13-7-14(19)16-12(15(13)20)6-11(8-18)22-16/h2-7,17-18H,8H2,1H3
InChIKey
KNJLXCPCOOCTDY-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-(4-methoxyanilino)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.05652 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06380 168.5
[M+Na]+ 338.04574 178.0
[M-H]- 314.04924 175.8
[M+NH4]+ 333.09034 185.9
[M+K]+ 354.01968 173.0
[M+H-H2O]+ 298.05378 162.4
[M+HCOO]- 360.05472 187.0
[M+CH3COO]- 374.07037 204.8
[M+Na-2H]- 336.03119 169.8
[M]+ 315.05597 172.8
[M]- 315.05707 172.8
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.