CID 599681

2-ethyl-2-methyl-1,3-indandione

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

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

InChI

InChI=1S/C12H12O2/c1-3-12(2)10(13)8-6-4-5-7-9(8)11(12)14/h4-7H,3H2,1-2H3

InChIKey

GMABAYKYOVAXTD-UHFFFAOYSA-N

Compound name

2-ethyl-2-methylindene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 188.08372 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]+	189.09100	137.3
[M+Na]+	211.07294	148.2
[M-H]-	187.07644	142.9
[M+NH4]+	206.11754	162.6
[M+K]+	227.04688	145.0
[M+H-H2O]+	171.08098	133.2
[M+HCOO]-	233.08192	161.0
[M+CH3COO]-	247.09757	183.4
[M+Na-2H]-	209.05839	143.0
[M]+	188.08317	139.4
[M]-	188.08427	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe