CID 81322

2,2,5,7-tetramethylindan-1-one

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

CC1=CC(=C2C(=C1)CC(C2=O)(C)C)C

InChI

InChI=1S/C13H16O/c1-8-5-9(2)11-10(6-8)7-13(3,4)12(11)14/h5-6H,7H2,1-4H3

InChIKey

RWIFGUZXEVRXFN-UHFFFAOYSA-N

Compound name

2,2,5,7-tetramethyl-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 188.12012 Da
Monoisotopic Mass: 3.3
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]+	189.127396	138.7
[M+Na]+	211.109338	149.8
[M-H]-	187.112844	144.4
[M+NH4]+	206.153943	164.5
[M+K]+	227.083278	146.5
[M+H-H2O]+	171.117380	134.8
[M+HCOO]-	233.118321	161.6
[M+CH3COO]-	247.133971	186.4
[M+Na-2H]-	209.094786	143.2
[M]+	188.11957142	140.7
[M]-	188.12066858	140.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.