CID 14028328

3-methoxypentane-2,4-dione

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

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

InChI

InChI=1S/C6H10O3/c1-4(7)6(9-3)5(2)8/h6H,1-3H3

InChIKey

YMQOSAYPQWXJSS-UHFFFAOYSA-N

Compound name

3-methoxypentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 130.06299 Da
Monoisotopic Mass: -0.2
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]+	131.070266	124.6
[M+Na]+	153.052208	131.8
[M-H]-	129.055714	125.3
[M+NH4]+	148.096813	146.6
[M+K]+	169.026148	133.2
[M+H-H2O]+	113.060250	120.4
[M+HCOO]-	175.061191	146.7
[M+CH3COO]-	189.076841	173.9
[M+Na-2H]-	151.037656	128.2
[M]+	130.06244142	127.0
[M]-	130.06353858	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe