CID 56936212

2-hydroxy-2-methyl-4-heptanone

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

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

InChI

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

InChIKey

SLBRLDSZDNWJSU-UHFFFAOYSA-N

Compound name

2-hydroxy-2-methylheptan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 144.11504 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]+	145.12232	133.1
[M+Na]+	167.10426	139.6
[M-H]-	143.10776	132.0
[M+NH4]+	162.14886	154.2
[M+K]+	183.07820	139.2
[M+H-H2O]+	127.11230	129.3
[M+HCOO]-	189.11324	152.9
[M+CH3COO]-	203.12889	174.7
[M+Na-2H]-	165.08971	138.1
[M]+	144.11449	134.3
[M]-	144.11559	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe