CID 15190677

63113-00-8

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

CC1=CC2=C(C=C1)C(=O)OC2O

InChI

InChI=1S/C9H8O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4,9,11H,1H3

InChIKey

AFZXLLRTYQQFRL-UHFFFAOYSA-N

Compound name

3-hydroxy-5-methyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 164.04735 Da
Monoisotopic Mass: 0.9
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]+	165.05463	129.9
[M+Na]+	187.03657	142.5
[M+NH4]+	182.08117	138.7
[M+K]+	203.01051	139.2
[M-H]-	163.04007	132.6
[M+Na-2H]-	185.02202	134.2
[M]+	164.04680	132.4
[M]-	164.04790	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe