CID 96159

2-methyl-1,3-indandione

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

CC1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3

InChIKey

VBTBCNRVYWGDPP-UHFFFAOYSA-N

Compound name

2-methylindene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 291
Patents: 160.05243 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]+	161.059706	128.7
[M+Na]+	183.041648	139.5
[M-H]-	159.045154	134.3
[M+NH4]+	178.086253	153.1
[M+K]+	199.015588	136.7
[M+H-H2O]+	143.049690	124.3
[M+HCOO]-	205.050631	153.1
[M+CH3COO]-	219.066281	177.8
[M+Na-2H]-	181.027096	134.3
[M]+	160.05188142	129.8
[M]-	160.05297858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe