CID 13888

1,4-diacetylbenzene

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

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

InChIKey

SKBBQSLSGRSQAJ-UHFFFAOYSA-N

Compound name

1-(4-acetylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 6299
Patents: 162.06808 Da
Monoisotopic Mass: 1.3
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]+	163.075356	131.3
[M+Na]+	185.057298	139.4
[M-H]-	161.060804	135.4
[M+NH4]+	180.101903	152.2
[M+K]+	201.031238	138.1
[M+H-H2O]+	145.065340	126.0
[M+HCOO]-	207.066281	154.5
[M+CH3COO]-	221.081931	179.4
[M+Na-2H]-	183.042746	136.1
[M]+	162.06753142	132.3
[M]-	162.06862858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe