CID 304628

26465-81-6

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

CC1(CC(=O)C2=CC=CC=C21)C

InChI

InChI=1S/C11H12O/c1-11(2)7-10(12)8-5-3-4-6-9(8)11/h3-6H,7H2,1-2H3

InChIKey

QWZAOSKLFKAEOK-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 753
Patents: 160.08882 Da
Monoisotopic Mass: 2.5
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]+	161.096096	131.8
[M+Na]+	183.078038	142.0
[M-H]-	159.081544	137.1
[M+NH4]+	178.122643	158.1
[M+K]+	199.051978	139.1
[M+H-H2O]+	143.086080	127.6
[M+HCOO]-	205.087021	155.5
[M+CH3COO]-	219.102671	178.0
[M+Na-2H]-	181.063486	138.5
[M]+	160.08827142	132.3
[M]-	160.08936858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe