CID 577536

32267-71-3

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

CC1C2=CC=CC=C2OC1=O

InChI

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

InChIKey

NBVPQDYEDMAMFR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 148.05243 Da
Monoisotopic Mass: 1.9
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]+	149.059706	125.5
[M+Na]+	171.041648	135.6
[M-H]-	147.045154	131.4
[M+NH4]+	166.086253	148.9
[M+K]+	187.015588	134.7
[M+H-H2O]+	131.049690	121.1
[M+HCOO]-	193.050631	149.2
[M+CH3COO]-	207.066281	174.4
[M+Na-2H]-	169.027096	133.2
[M]+	148.05188142	127.2
[M]-	148.05297858	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe