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

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]+	300.068876	165.5
[M+Na]+	322.050818	175.3
[M-H]-	298.054324	172.8
[M+NH4]+	317.095423	183.7
[M+K]+	338.024758	169.6
[M+H-H2O]+	282.058860	159.6
[M+HCOO]-	344.059801	183.8
[M+CH3COO]-	358.075451	202.6
[M+Na-2H]-	320.036266	166.6
[M]+	299.06105142	168.4
[M]-	299.06214858	168.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.