CID 3804259

3-hydroxyisobenzofuran-1(3h)-one

Structural Information

Molecular Formula

C₈H₆O₃

SMILES

C1=CC=C2C(=C1)C(OC2=O)O

InChI

InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H

InChIKey

JKNKNWJNCOJPLI-UHFFFAOYSA-N

Compound name

3-hydroxy-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1016
Patents: 150.0317 Da
Monoisotopic Mass: 0.6
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]+	151.038976	124.4
[M+Na]+	173.020918	134.4
[M-H]-	149.024424	129.1
[M+NH4]+	168.065523	146.9
[M+K]+	188.994858	133.3
[M+H-H2O]+	133.028960	120.3
[M+HCOO]-	195.029901	147.1
[M+CH3COO]-	209.045551	170.9
[M+Na-2H]-	171.006366	132.3
[M]+	150.03115142	125.4
[M]-	150.03224858	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe