CID 11170991

(s)-4,5-dihydroxypentane-2,3-dione

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

CC(=O)C(=O)[C@H](CO)O

InChI

InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1

InChIKey

UYTRITJAZOPLCZ-BYPYZUCNSA-N

Compound name

(4S)-4,5-dihydroxypentane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 196
Patents: 132.04225 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]+	133.04953	125.9
[M+Na]+	155.03147	133.7
[M+NH4]+	150.07607	131.5
[M+K]+	171.00541	132.0
[M-H]-	131.03497	122.2
[M+Na-2H]-	153.01692	126.8
[M]+	132.04170	125.4
[M]-	132.04280	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe