CID 330539

6-methoxyphthalide

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

COC1=CC2=C(COC2=O)C=C1

InChI

InChI=1S/C9H8O3/c1-11-7-3-2-6-5-12-9(10)8(6)4-7/h2-4H,5H2,1H3

InChIKey

YEGQYRDJSUITQT-UHFFFAOYSA-N

Compound name

6-methoxy-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 77
Patents: 164.04735 Da
Monoisotopic Mass: 0.8
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]+	165.05463	129.8
[M+Na]+	187.03657	142.6
[M+NH4]+	182.08117	139.0
[M+K]+	203.01051	138.7
[M-H]-	163.04007	133.0
[M+Na-2H]-	185.02202	135.0
[M]+	164.04680	132.5
[M]-	164.04790	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe