CID 514118

Chembl16050

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₄S

SMILES

CC(=O)C1=C(N(C2=C1C=CC(=C2)NC(=O)C3=CC=CS3)O)O

InChI

InChI=1S/C15H12N2O4S/c1-8(18)13-10-5-4-9(7-11(10)17(21)15(13)20)16-14(19)12-3-2-6-22-12/h2-7,20-21H,1H3,(H,16,19)

InChIKey

JNRVUYYOUJFYCM-UHFFFAOYSA-N

Compound name

N-(3-acetyl-1,2-dihydroxyindol-6-yl)thiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 316.0518 Da
Monoisotopic Mass: 3.1
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]+	317.059076	170.3
[M+Na]+	339.041018	180.1
[M-H]-	315.044524	176.1
[M+NH4]+	334.085623	187.4
[M+K]+	355.014958	175.8
[M+H-H2O]+	299.049060	164.9
[M+HCOO]-	361.050001	188.0
[M+CH3COO]-	375.065651	201.6
[M+Na-2H]-	337.026466	169.4
[M]+	316.05125142	175.1
[M]-	316.05234858	175.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.