CID 432651

4023-79-4

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC1=CC=C(C=C1)C(=O)CC(=O)C

InChI

InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3

InChIKey

QJRMUROMTUDYAH-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 176.08372 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]+	177.09100	136.1
[M+Na]+	199.07294	143.7
[M-H]-	175.07644	140.0
[M+NH4]+	194.11754	156.4
[M+K]+	215.04688	142.2
[M+H-H2O]+	159.08098	130.6
[M+HCOO]-	221.08192	159.0
[M+CH3COO]-	235.09757	182.5
[M+Na-2H]-	197.05839	140.3
[M]+	176.08317	137.5
[M]-	176.08427	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe