CID 241025

4-hydroxy-6-methyloxan-2-one

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CC1CC(CC(=O)O1)O

InChI

InChI=1S/C6H10O3/c1-4-2-5(7)3-6(8)9-4/h4-5,7H,2-3H2,1H3

InChIKey

KKZQBMBBMJKIRQ-UHFFFAOYSA-N

Compound name

4-hydroxy-6-methyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 40
Patents: 130.06299 Da
Monoisotopic Mass: 0.0
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]+	131.070266	123.2
[M+Na]+	153.052208	130.5
[M-H]-	129.055714	126.2
[M+NH4]+	148.096813	143.5
[M+K]+	169.026148	131.0
[M+H-H2O]+	113.060250	118.6
[M+HCOO]-	175.061191	142.9
[M+CH3COO]-	189.076841	168.1
[M+Na-2H]-	151.037656	129.3
[M]+	130.06244142	120.9
[M]-	130.06353858	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe