CID 23229

1,3-diacetylbenzene

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

CC(=O)C1=CC(=CC=C1)C(=O)C

InChI

InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3

InChIKey

VCHOFVSNWYPAEF-UHFFFAOYSA-N

Compound name

1-(3-acetylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1987
Patents: 162.06808 Da
Monoisotopic Mass: 1.4
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]+	163.07536	131.3
[M+Na]+	185.05730	139.4
[M-H]-	161.06080	135.4
[M+NH4]+	180.10190	152.2
[M+K]+	201.03124	138.1
[M+H-H2O]+	145.06534	126.0
[M+HCOO]-	207.06628	154.5
[M+CH3COO]-	221.08193	179.4
[M+Na-2H]-	183.04275	136.1
[M]+	162.06753	132.3
[M]-	162.06863	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe