CID 10931416

3s-hydroxyhexan-2-one

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCC[C@@H](C(=O)C)O

InChI

InChI=1S/C6H12O2/c1-3-4-6(8)5(2)7/h6,8H,3-4H2,1-2H3/t6-/m0/s1

InChIKey

UHSBCAJZDUQTHH-LURJTMIESA-N

Compound name

(3S)-3-hydroxyhexan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 116.08373 Da
Monoisotopic Mass: 0.6
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	124.6
[M+Na]+	139.07295	131.3
[M-H]-	115.07645	123.7
[M+NH4]+	134.11755	146.6
[M+K]+	155.04689	131.4
[M+H-H2O]+	99.080990	120.6
[M+HCOO]-	161.08193	145.6
[M+CH3COO]-	175.09758	169.2
[M+Na-2H]-	137.05840	128.7
[M]+	116.08318	124.9
[M]-	116.08428	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe