CID 57686718

Methyl 2-(3-oxocyclobutyl)acetate

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

COC(=O)CC1CC(=O)C1

InChI

InChI=1S/C7H10O3/c1-10-7(9)4-5-2-6(8)3-5/h5H,2-4H2,1H3

InChIKey

UJPOOJZMVQMLOM-UHFFFAOYSA-N

Compound name

methyl 2-(3-oxocyclobutyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 142.06299 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]+	143.070266	124.7
[M+Na]+	165.052208	130.9
[M-H]-	141.055714	128.5
[M+NH4]+	160.096813	139.9
[M+K]+	181.026148	134.2
[M+H-H2O]+	125.060250	115.0
[M+HCOO]-	187.061191	146.6
[M+CH3COO]-	201.076841	177.2
[M+Na-2H]-	163.037656	129.3
[M]+	142.06244142	134.7
[M]-	142.06353858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe