CID 131296

Ns00134363

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC=CC(=O)C1=C(OC(=O)C=C1OC)C

InChI

InChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3

InChIKey

VVYCRPVWBIEKIW-UHFFFAOYSA-N

Compound name

5-but-2-enoyl-4-methoxy-6-methylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.07356 Da
Monoisotopic Mass: 1.1
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]+	209.080836	139.9
[M+Na]+	231.062778	150.0
[M-H]-	207.066284	145.2
[M+NH4]+	226.107383	158.3
[M+K]+	247.036718	149.4
[M+H-H2O]+	191.070820	134.4
[M+HCOO]-	253.071761	163.5
[M+CH3COO]-	267.087411	186.8
[M+Na-2H]-	229.048226	145.1
[M]+	208.07301142	145.5
[M]-	208.07410858	145.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.