CID 11115995

2-oxoethyl acetate

Structural Information

Molecular Formula

C₄H₆O₃

SMILES

CC(=O)OCC=O

InChI

InChI=1S/C4H6O3/c1-4(6)7-3-2-5/h2H,3H2,1H3

InChIKey

GUPGZURVZDIQPM-UHFFFAOYSA-N

Compound name

2-oxoethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1596
Patents: 102.03169 Da
Monoisotopic Mass: -0.4
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]+	103.038966	115.4
[M+Na]+	125.020908	123.9
[M-H]-	101.024414	116.2
[M+NH4]+	120.065513	138.7
[M+K]+	140.994848	124.9
[M+H-H2O]+	85.028950	111.4
[M+HCOO]-	147.029891	140.1
[M+CH3COO]-	161.045541	165.4
[M+Na-2H]-	123.006356	122.5
[M]+	102.03114142	118.2
[M]-	102.03223858	118.2

Literature stripe

literature stripe

Patent stripe

patents stripe