CID 46840008

3-oxocyclobutyl benzoate

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

C1C(CC1=O)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C11H10O3/c12-9-6-10(7-9)14-11(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2

InChIKey

FDNDPGDWTKCCPF-UHFFFAOYSA-N

Compound name

(3-oxocyclobutyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 190.06299 Da
Monoisotopic Mass: 1.3
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]+	191.070266	134.4
[M+Na]+	213.052208	140.4
[M-H]-	189.055714	141.0
[M+NH4]+	208.096813	147.3
[M+K]+	229.026148	142.1
[M+H-H2O]+	173.060250	123.0
[M+HCOO]-	235.061191	156.6
[M+CH3COO]-	249.076841	184.6
[M+Na-2H]-	211.037656	139.5
[M]+	190.06244142	143.3
[M]-	190.06353858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe