CID 638756

6-methylisobenzofuran-1(3h)-one

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

CC1=CC2=C(COC2=O)C=C1

InChI

InChI=1S/C9H8O2/c1-6-2-3-7-5-11-9(10)8(7)4-6/h2-4H,5H2,1H3

InChIKey

YNXGZAZFHFMWPY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 283
Patents: 148.05243 Da
Monoisotopic Mass: 1.2
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]+	149.05971	126.5
[M+Na]+	171.04165	139.9
[M+NH4]+	166.08625	136.3
[M+K]+	187.01559	135.5
[M-H]-	147.04515	130.2
[M+Na-2H]-	169.02710	132.2
[M]+	148.05188	129.5
[M]-	148.05298	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe