CID 18976535

147688-62-8

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C1COC(CC1=O)C2=CC=CC=C2

InChI

InChI=1S/C11H12O2/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-5,11H,6-8H2

InChIKey

WDYWHODSDKVYAL-UHFFFAOYSA-N

Compound name

2-phenyloxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 176.08372 Da
Monoisotopic Mass: 1.1
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	135.5
[M+Na]+	199.07294	141.6
[M-H]-	175.07644	142.4
[M+NH4]+	194.11754	154.0
[M+K]+	215.04688	140.6
[M+H-H2O]+	159.08098	128.9
[M+HCOO]-	221.08192	156.4
[M+CH3COO]-	235.09757	178.3
[M+Na-2H]-	197.05839	142.5
[M]+	176.08317	132.4
[M]-	176.08427	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe