CID 12446860

65006-89-5

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

C1C2=C(C=CC(=C2)CO)C(=O)O1

InChI

InChI=1S/C9H8O3/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3,10H,4-5H2

InChIKey

QRJCYBIILYHUGV-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 164.04735 Da
Monoisotopic Mass: -0.1
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	130.3
[M+Na]+	187.03657	142.6
[M+NH4]+	182.08117	139.1
[M+K]+	203.01051	139.0
[M-H]-	163.04007	133.0
[M+Na-2H]-	185.02202	134.9
[M]+	164.04680	132.7
[M]-	164.04790	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe