CID 16061370

1-hydroxy-4,4-dimethylpentan-3-one

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

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

InChI

InChI=1S/C7H14O2/c1-7(2,3)6(9)4-5-8/h8H,4-5H2,1-3H3

InChIKey

XMJXIDRLNLRIMX-UHFFFAOYSA-N

Compound name

1-hydroxy-4,4-dimethylpentan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 130.09938 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]+	131.10666	128.5
[M+Na]+	153.08860	135.6
[M-H]-	129.09210	127.8
[M+NH4]+	148.13320	150.3
[M+K]+	169.06254	135.4
[M+H-H2O]+	113.09664	125.0
[M+HCOO]-	175.09758	148.7
[M+CH3COO]-	189.11323	171.0
[M+Na-2H]-	151.07405	134.1
[M]+	130.09883	129.3
[M]-	130.09993	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.