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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	316.063796	168.5
[M+Na]+	338.045738	178.0
[M-H]-	314.049244	175.8
[M+NH4]+	333.090343	185.9
[M+K]+	354.019678	173.0
[M+H-H2O]+	298.053780	162.4
[M+HCOO]-	360.054721	187.0
[M+CH3COO]-	374.070371	204.8
[M+Na-2H]-	336.031186	169.8
[M]+	315.05597142	172.8
[M]-	315.05706858	172.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.