CID 11788311

3-oxocyclobutyl acetate

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC(=O)OC1CC(=O)C1

InChI

InChI=1S/C6H8O3/c1-4(7)9-6-2-5(8)3-6/h6H,2-3H2,1H3

InChIKey

FWHLIVHQAGFBOA-UHFFFAOYSA-N

Compound name

(3-oxocyclobutyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 135
Patents: 128.04735 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]+	129.05463	119.9
[M+Na]+	151.03657	126.6
[M-H]-	127.04007	123.9
[M+NH4]+	146.08117	135.6
[M+K]+	167.01051	130.1
[M+H-H2O]+	111.04461	110.4
[M+HCOO]-	173.04555	142.1
[M+CH3COO]-	187.06120	174.3
[M+Na-2H]-	149.02202	125.1
[M]+	128.04680	129.5
[M]-	128.04790	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe