CID 66683

Paracotoin

Structural Information

Molecular Formula

C₁₂H₈O₄

SMILES

C1OC2=C(O1)C=C(C=C2)C3=CC=CC(=O)O3

InChI

InChI=1S/C12H8O4/c13-12-3-1-2-9(16-12)8-4-5-10-11(6-8)15-7-14-10/h1-6H,7H2

InChIKey

FTGVBKACGWMZPN-UHFFFAOYSA-N

Compound name

6-(1,3-benzodioxol-5-yl)pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.04225 Da
Monoisotopic Mass: 2.2
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]+	217.04953	140.4
[M+Na]+	239.03147	155.9
[M+NH4]+	234.07607	149.5
[M+K]+	255.00541	152.1
[M-H]-	215.03497	148.5
[M+Na-2H]-	237.01692	147.5
[M]+	216.04170	145.1
[M]-	216.04280	145.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.