CID 15546600

Hydroxy-5-methyl-3-hexanone

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CC(C)CC(=O)CCO

InChI

InChI=1S/C7H14O2/c1-6(2)5-7(9)3-4-8/h6,8H,3-5H2,1-2H3

InChIKey

WTRMKGBQLQHANW-UHFFFAOYSA-N

Compound name

1-hydroxy-5-methylhexan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 130.09938 Da
Monoisotopic Mass: 0.5
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	135.6
[M-H]-	129.092104	128.2
[M+NH4]+	148.133203	150.8
[M+K]+	169.062538	135.5
[M+H-H2O]+	113.096640	125.1
[M+HCOO]-	175.097581	150.0
[M+CH3COO]-	189.113231	172.2
[M+Na-2H]-	151.074046	132.9
[M]+	130.09883142	130.0
[M]-	130.09992858	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe