CID 54686805

327175-05-3

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCCCCC(=O)CC1=CC(=CC(=O)O1)O

InChI

InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3

InChIKey

GHURLXDGHMZIGJ-UHFFFAOYSA-N

Compound name

4-hydroxy-6-(2-oxoheptyl)pyran-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 197
Patents: 224.10486 Da
Monoisotopic Mass: 1.7
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	148.1
[M+Na]+	247.094078	155.9
[M-H]-	223.097584	151.2
[M+NH4]+	242.138683	164.7
[M+K]+	263.068018	154.7
[M+H-H2O]+	207.102120	142.1
[M+HCOO]-	269.103061	169.5
[M+CH3COO]-	283.118711	187.5
[M+Na-2H]-	245.079526	152.6
[M]+	224.10431142	152.4
[M]-	224.10540858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe