CID 12661

Diketene

Structural Information

Molecular Formula

C₄H₄O₂

SMILES

C=C1CC(=O)O1

InChI

InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2

InChIKey

WASQWSOJHCZDFK-UHFFFAOYSA-N

Compound name

4-methylideneoxetan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 36
References: 20092
Patents: 84.021126 Da
Monoisotopic Mass: 0.3
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]+	85.028402	104.6
[M+Na]+	107.01034	112.5
[M-H]-	83.013850	109.6
[M+NH4]+	102.05495	121.0
[M+K]+	122.98428	116.6
[M+H-H2O]+	67.018386	95.9
[M+HCOO]-	129.01933	127.5
[M+CH3COO]-	143.03498	166.2
[M+Na-2H]-	104.99579	113.5
[M]+	84.020577	113.5
[M]-	84.021675	113.5

Literature stripe

literature stripe

Patent stripe

patents stripe