CID 44558580

5-phenoxy-3h-isobenzofuran-1-one

Structural Information

Molecular Formula

C₁₄H₁₀O₃

SMILES

C1C2=C(C=CC(=C2)OC3=CC=CC=C3)C(=O)O1

InChI

InChI=1S/C14H10O3/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8H,9H2

InChIKey

BTQCNYDOVASZJD-UHFFFAOYSA-N

Compound name

5-phenoxy-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 226.06299 Da
Monoisotopic Mass: 2.3
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]+	227.070266	145.7
[M+Na]+	249.052208	154.8
[M-H]-	225.055714	154.5
[M+NH4]+	244.096813	165.3
[M+K]+	265.026148	152.6
[M+H-H2O]+	209.060250	139.3
[M+HCOO]-	271.061191	169.3
[M+CH3COO]-	285.076841	159.9
[M+Na-2H]-	247.037656	152.6
[M]+	226.06244142	147.9
[M]-	226.06353858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe