CID 54695756

Pogostone

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O

InChI

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

InChIKey

AJFJTORMMHWKFW-UHFFFAOYSA-N

Compound name

4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 46
References: 231
Patents: 224.10486 Da
Monoisotopic Mass: 2.6
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]+	225.112136	147.1
[M+Na]+	247.094078	155.6
[M-H]-	223.097584	150.8
[M+NH4]+	242.138683	164.0
[M+K]+	263.068018	155.0
[M+H-H2O]+	207.102120	141.5
[M+HCOO]-	269.103061	167.6
[M+CH3COO]-	283.118711	189.7
[M+Na-2H]-	245.079526	149.8
[M]+	224.10431142	151.3
[M]-	224.10540858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe