CID 590535

5-methylbenzofuran-3(2h)-one

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

CC1=CC2=C(C=C1)OCC2=O

InChI

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

InChIKey

YHBPCTBGLNRJDY-UHFFFAOYSA-N

Compound name

5-methyl-1-benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 148.05243 Da
Monoisotopic Mass: 1.8
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]+	149.05971	125.5
[M+Na]+	171.04165	135.6
[M-H]-	147.04515	131.4
[M+NH4]+	166.08625	148.9
[M+K]+	187.01559	134.7
[M+H-H2O]+	131.04969	121.1
[M+HCOO]-	193.05063	149.2
[M+CH3COO]-	207.06628	174.4
[M+Na-2H]-	169.02710	133.2
[M]+	148.05188	127.2
[M]-	148.05298	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe