CID 86527

2-acetyl-1-tetralone

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

CC(=O)C1CCC2=CC=CC=C2C1=O

InChI

InChI=1S/C12H12O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-5,10H,6-7H2,1H3

InChIKey

BSELJBOMYPMBNL-UHFFFAOYSA-N

Compound name

2-acetyl-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 655
Patents: 188.08372 Da
Monoisotopic Mass: 2.0
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]+	189.090996	137.7
[M+Na]+	211.072938	145.3
[M-H]-	187.076444	142.2
[M+NH4]+	206.117543	158.6
[M+K]+	227.046878	142.7
[M+H-H2O]+	171.080980	132.1
[M+HCOO]-	233.081921	158.2
[M+CH3COO]-	247.097571	184.0
[M+Na-2H]-	209.058386	143.1
[M]+	188.08317142	136.2
[M]-	188.08426858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe