CID 219605

1-phenylbutane-1,2-dione

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

InChI=1S/C10H10O2/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey

PIRWSGXNBGFLEA-UHFFFAOYSA-N

Compound name

1-phenylbutane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 221
Patents: 162.06808 Da
Monoisotopic Mass: 1.7
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	132.6
[M+Na]+	185.05730	139.6
[M-H]-	161.06080	136.2
[M+NH4]+	180.10190	153.0
[M+K]+	201.03124	138.3
[M+H-H2O]+	145.06534	126.9
[M+HCOO]-	207.06628	155.7
[M+CH3COO]-	221.08193	178.3
[M+Na-2H]-	183.04275	137.9
[M]+	162.06753	133.1
[M]-	162.06863	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe