CID 70641

3-phenyl-5-isoxazolone

Structural Information

Molecular Formula

SMILES

C1C(=NOC1=O)C2=CC=CC=C2

InChI

InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

IHKNLPPRTQQACK-UHFFFAOYSA-N

Compound name

3-phenyl-4H-1,2-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 786
Patents: 161.04768 Da
Monoisotopic Mass: 1.8
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]+	162.05496	129.0
[M+Na]+	184.03690	138.1
[M-H]-	160.04040	135.5
[M+NH4]+	179.08150	148.8
[M+K]+	200.01084	137.1
[M+H-H2O]+	144.04494	122.4
[M+HCOO]-	206.04588	153.0
[M+CH3COO]-	220.06153	174.1
[M+Na-2H]-	182.02235	136.4
[M]+	161.04713	129.4
[M]-	161.04823	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe