CID 67033737

3-(benzyloxy)oxan-4-one

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1COCC(C1=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H14O3/c13-11-6-7-14-9-12(11)15-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2

InChIKey

OCOMMWYINSLHTC-UHFFFAOYSA-N

Compound name

3-phenylmethoxyoxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 206.0943 Da
Monoisotopic Mass: 1.0
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]+	207.101576	143.3
[M+Na]+	229.083518	148.9
[M-H]-	205.087024	150.0
[M+NH4]+	224.128123	160.5
[M+K]+	245.057458	148.2
[M+H-H2O]+	189.091560	136.2
[M+HCOO]-	251.092501	164.1
[M+CH3COO]-	265.108151	183.4
[M+Na-2H]-	227.068966	149.8
[M]+	206.09375142	142.0
[M]-	206.09484858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe