CID 8299

Hydroxyacetone

Structural Information

Molecular Formula

C₃H₆O₂

SMILES

CC(=O)CO

InChI

InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

InChIKey

XLSMFKSTNGKWQX-UHFFFAOYSA-N

Compound name

1-hydroxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 419
References: 37356
Patents: 74.03678 Da
Monoisotopic Mass: -0.7
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]+	75.044056	110.4
[M+Na]+	97.025998	118.5
[M-H]-	73.029504	109.9
[M+NH4]+	92.070603	134.0
[M+K]+	112.99994	119.0
[M+H-H2O]+	57.034040	106.8
[M+HCOO]-	119.03498	133.3
[M+CH3COO]-	133.05063	159.2
[M+Na-2H]-	95.011446	117.4
[M]+	74.036231	110.1
[M]-	74.037329	110.1

Literature stripe

literature stripe

Patent stripe

patents stripe