CID 13129596

52279-27-3

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

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

InChI

InChI=1S/C6H12O2/c1-4(2)6(8)5(3)7/h4-5,7H,1-3H3

InChIKey

JZFRZJUXMOAVFU-UHFFFAOYSA-N

Compound name

2-hydroxy-4-methylpentan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 238
Patents: 116.08373 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]+	117.091006	124.5
[M+Na]+	139.072948	131.0
[M-H]-	115.076454	123.7
[M+NH4]+	134.117553	146.4
[M+K]+	155.046888	131.6
[M+H-H2O]+	99.080990	120.6
[M+HCOO]-	161.081931	144.6
[M+CH3COO]-	175.097581	170.1
[M+Na-2H]-	137.058396	127.4
[M]+	116.08318142	124.2
[M]-	116.08427858	124.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe