CID 22172

Methoxyacetone

Structural Information

Molecular Formula

C₄H₈O₂

SMILES

CC(=O)COC

InChI

InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3

InChIKey

CUZLJOLBIRPEFB-UHFFFAOYSA-N

Compound name

1-methoxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 6622
Patents: 88.05243 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]+	89.059706	113.9
[M+Na]+	111.04165	122.1
[M-H]-	87.045154	114.8
[M+NH4]+	106.08625	137.8
[M+K]+	127.01559	123.3
[M+H-H2O]+	71.049690	110.1
[M+HCOO]-	133.05063	138.2
[M+CH3COO]-	147.06628	165.0
[M+Na-2H]-	109.02710	121.0
[M]+	88.051881	116.1
[M]-	88.052979	116.1

Literature stripe

literature stripe

Patent stripe

patents stripe