CID 3703321

5-(benzyloxy)-2-(chloromethyl)-4h-pyran-4-one

Structural Information

Molecular Formula

C₁₃H₁₁ClO₃

SMILES

C1=CC=C(C=C1)COC2=COC(=CC2=O)CCl

InChI

InChI=1S/C13H11ClO3/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9H,7-8H2

InChIKey

APNXHQOSBORUQT-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5-phenylmethoxypyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 250.03967 Da
Monoisotopic Mass: 2.2
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]+	251.04695	150.5
[M+Na]+	273.02889	167.3
[M+NH4]+	268.07349	159.6
[M+K]+	289.00283	159.0
[M-H]-	249.03239	156.4
[M+Na-2H]-	271.01434	160.3
[M]+	250.03912	155.1
[M]-	250.04022	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe