CID 58075264

907997-17-5

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C1COCC(C1=O)C2=CC=CC=C2

InChI

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

InChIKey

MDQJKNSUIDXBFD-UHFFFAOYSA-N

Compound name

3-phenyloxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 176.08372 Da
Monoisotopic Mass: 1.2
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]+	177.090996	135.5
[M+Na]+	199.072938	141.6
[M-H]-	175.076444	142.4
[M+NH4]+	194.117543	154.0
[M+K]+	215.046878	140.6
[M+H-H2O]+	159.080980	128.9
[M+HCOO]-	221.081921	156.4
[M+CH3COO]-	235.097571	178.3
[M+Na-2H]-	197.058386	142.5
[M]+	176.08317142	132.4
[M]-	176.08426858	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe