CID 11344088

4-hydroxy-4-methylheptan-2-one

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

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

InChI

InChI=1S/C8H16O2/c1-4-5-8(3,10)6-7(2)9/h10H,4-6H2,1-3H3

InChIKey

BMBDLJHNDKMZPG-UHFFFAOYSA-N

Compound name

4-hydroxy-4-methylheptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 220
Patents: 144.11504 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]+	145.122316	133.1
[M+Na]+	167.104258	139.6
[M-H]-	143.107764	132.0
[M+NH4]+	162.148863	154.2
[M+K]+	183.078198	139.2
[M+H-H2O]+	127.112300	129.3
[M+HCOO]-	189.113241	152.9
[M+CH3COO]-	203.128891	174.7
[M+Na-2H]-	165.089706	138.1
[M]+	144.11449142	134.3
[M]-	144.11558858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe