CID 487984

Chembl88789

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

COC1=CC=C(C=C1)C2=CC(OC2=O)CO

InChI

InChI=1S/C12H12O4/c1-15-9-4-2-8(3-5-9)11-6-10(7-13)16-12(11)14/h2-6,10,13H,7H2,1H3

InChIKey

VRMMBJZNCKTCAR-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-4-(4-methoxyphenyl)-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 220.07356 Da
Monoisotopic Mass: 1.2
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]+	221.08084	144.6
[M+Na]+	243.06278	153.5
[M-H]-	219.06628	151.5
[M+NH4]+	238.10738	163.1
[M+K]+	259.03672	152.2
[M+H-H2O]+	203.07082	138.9
[M+HCOO]-	265.07176	167.7
[M+CH3COO]-	279.08741	184.5
[M+Na-2H]-	241.04823	148.9
[M]+	220.07301	147.4
[M]-	220.07411	147.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.