CID 515958

Chembl149844

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

CC(=O)C1=CC2=C(C=C1)N(C(=O)C2=O)C

InChI

InChI=1S/C11H9NO3/c1-6(13)7-3-4-9-8(5-7)10(14)11(15)12(9)2/h3-5H,1-2H3

InChIKey

CAHYOYDJQOYIKJ-UHFFFAOYSA-N

Compound name

5-acetyl-1-methylindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 203.05824 Da
Monoisotopic Mass: 0.3
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]+	204.065516	139.4
[M+Na]+	226.047458	150.4
[M-H]-	202.050964	143.7
[M+NH4]+	221.092063	160.7
[M+K]+	242.021398	147.8
[M+H-H2O]+	186.055500	134.1
[M+HCOO]-	248.056441	161.5
[M+CH3COO]-	262.072091	186.8
[M+Na-2H]-	224.032906	142.6
[M]+	203.05769142	141.9
[M]-	203.05878858	141.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.