CID 10855844

148587-51-3

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1CC2=C(C(=O)C1)C(=CO2)CO

InChI

InChI=1S/C9H10O3/c10-4-6-5-12-8-3-1-2-7(11)9(6)8/h5,10H,1-4H2

InChIKey

KLRQZYPTNIUTNP-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)-6,7-dihydro-5H-1-benzofuran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 166.06299 Da
Monoisotopic Mass: 0.2
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]+	167.07027	131.0
[M+Na]+	189.05221	139.5
[M-H]-	165.05571	135.1
[M+NH4]+	184.09681	152.8
[M+K]+	205.02615	138.3
[M+H-H2O]+	149.06025	126.6
[M+HCOO]-	211.06119	151.8
[M+CH3COO]-	225.07684	174.3
[M+Na-2H]-	187.03766	137.3
[M]+	166.06244	130.8
[M]-	166.06354	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe