CID 70003

1-benzosuberone

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

C1CCC(=O)C2=CC=CC=C2C1

InChI

InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2

InChIKey

KWHUHTFXMNQHAA-UHFFFAOYSA-N

Compound name

6,7,8,9-tetrahydrobenzo[7]annulen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 1390
Patents: 160.08882 Da
Monoisotopic Mass: 2.6
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]+	161.09610	130.6
[M+Na]+	183.07804	142.0
[M+NH4]+	178.12264	139.9
[M+K]+	199.05198	136.2
[M-H]-	159.08154	133.6
[M+Na-2H]-	181.06349	137.7
[M]+	160.08827	133.1
[M]-	160.08937	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe