CID 161339

Methindione

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCC1(C(=O)C2=CC=CC=C2C1=O)NC

InChI

InChI=1S/C12H13NO2/c1-3-12(13-2)10(14)8-6-4-5-7-9(8)11(12)15/h4-7,13H,3H2,1-2H3

InChIKey

LDYGJOOHMBDCHE-UHFFFAOYSA-N

Compound name

2-ethyl-2-(methylamino)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 5
Patents: 203.09464 Da
Monoisotopic Mass: 1.8
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]+	204.10192	141.3
[M+Na]+	226.08386	151.2
[M-H]-	202.08736	146.7
[M+NH4]+	221.12846	165.6
[M+K]+	242.05780	148.0
[M+H-H2O]+	186.09190	136.7
[M+HCOO]-	248.09284	166.0
[M+CH3COO]-	262.10849	188.3
[M+Na-2H]-	224.06931	147.4
[M]+	203.09409	142.7
[M]-	203.09519	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe