CID 10920542

2-hydroxy-5-methyl-3-hexanone

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CC(C)CC(=O)C(C)O

InChI

InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5-6,8H,4H2,1-3H3

InChIKey

OYUBDGVWESFPBQ-UHFFFAOYSA-N

Compound name

2-hydroxy-5-methylhexan-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 225
Patents: 130.09938 Da
Monoisotopic Mass: 1.0
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]+	131.106656	129.3
[M+Na]+	153.088598	135.3
[M-H]-	129.092104	128.3
[M+NH4]+	148.133203	150.6
[M+K]+	169.062538	135.7
[M+H-H2O]+	113.096640	125.1
[M+HCOO]-	175.097581	149.0
[M+CH3COO]-	189.113231	173.2
[M+Na-2H]-	151.074046	131.6
[M]+	130.09883142	129.3
[M]-	130.09992858	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe