CID 54704427

Cr377

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCC(C)C(=O)C1=C(C(=C)C(OC1=O)C)O

InChI

InChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,14H,3,5H2,1-2,4H3

InChIKey

MBIXEABLQIFDCJ-UHFFFAOYSA-N

Compound name

4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 224.10486 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]+	225.11214	147.0
[M+Na]+	247.09408	154.8
[M-H]-	223.09758	150.4
[M+NH4]+	242.13868	163.9
[M+K]+	263.06802	154.0
[M+H-H2O]+	207.10212	142.1
[M+HCOO]-	269.10306	164.8
[M+CH3COO]-	283.11871	190.9
[M+Na-2H]-	245.07953	147.4
[M]+	224.10431	148.0
[M]-	224.10541	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe