CID 22216641

54725-16-5

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

C[C@@]12CCCCC1=CC(=O)C2

InChI

InChI=1S/C10H14O/c1-10-5-3-2-4-8(10)6-9(11)7-10/h6H,2-5,7H2,1H3/t10-/m0/s1

InChIKey

HJDKCIOQDUHLEF-JTQLQIEISA-N

Compound name

(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 150.10446 Da
Monoisotopic Mass: 2.1
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]+	151.111736	132.1
[M+Na]+	173.093678	139.6
[M-H]-	149.097184	136.4
[M+NH4]+	168.138283	158.2
[M+K]+	189.067618	137.3
[M+H-H2O]+	133.101720	127.6
[M+HCOO]-	195.102661	153.0
[M+CH3COO]-	209.118311	174.7
[M+Na-2H]-	171.079126	137.8
[M]+	150.10391142	128.9
[M]-	150.10500858	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.