CID 54689128

Demethylnectriapyrone

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

C/C=C(\C)/C1=CC(=C(C(=O)O1)C)O

InChI

InChI=1S/C10H12O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h4-5,11H,1-3H3/b6-4+

InChIKey

OBAWNXJOHPSFMJ-GQCTYLIASA-N

Compound name

6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 180.07864 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]+	181.085916	134.8
[M+Na]+	203.067858	144.7
[M-H]-	179.071364	138.9
[M+NH4]+	198.112463	153.8
[M+K]+	219.041798	143.5
[M+H-H2O]+	163.075900	129.9
[M+HCOO]-	225.076841	156.8
[M+CH3COO]-	239.092491	179.9
[M+Na-2H]-	201.053306	139.9
[M]+	180.07809142	137.3
[M]-	180.07918858	137.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.