CID 161588

3-pentanone, 1-hydroxy-2-methyl-

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCC(=O)C(C)CO

InChI

InChI=1S/C6H12O2/c1-3-6(8)5(2)4-7/h5,7H,3-4H2,1-2H3

InChIKey

JYEMLYGXHDIVRA-UHFFFAOYSA-N

Compound name

1-hydroxy-2-methylpentan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 47
Patents: 116.08373 Da
Monoisotopic Mass: 0.2
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]+	117.09101	124.5
[M+Na]+	139.07295	134.0
[M+NH4]+	134.11755	131.9
[M+K]+	155.04689	129.9
[M-H]-	115.07645	122.9
[M+Na-2H]-	137.05840	127.3
[M]+	116.08318	125.1
[M]-	116.08428	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe