CID 160673

3155-51-9

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

COC1=CC(=O)OC(=C1)CCC2=CC=CC=C2

InChI

InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

InChIKey

OVXOWIKMOIVICB-UHFFFAOYSA-N

Compound name

4-methoxy-6-(2-phenylethyl)pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 18
Patents: 230.0943 Da
Monoisotopic Mass: 2.7
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]+	231.10158	148.6
[M+Na]+	253.08352	157.4
[M-H]-	229.08702	156.5
[M+NH4]+	248.12812	165.4
[M+K]+	269.05746	155.7
[M+H-H2O]+	213.09156	141.3
[M+HCOO]-	275.09250	173.0
[M+CH3COO]-	289.10815	189.7
[M+Na-2H]-	251.06897	156.1
[M]+	230.09375	152.7
[M]-	230.09485	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe