CID 142963

3-phenylcyclobutanone

Structural Information

Molecular Formula

C₁₀H₁₀O

SMILES

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

InChI

InChI=1S/C10H10O/c11-10-6-9(7-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChIKey

BVQSFCUGCAZOJQ-UHFFFAOYSA-N

Compound name

3-phenylcyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 146.07317 Da
Monoisotopic Mass: 1.4
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]+	147.080446	123.2
[M+Na]+	169.062388	130.2
[M-H]-	145.065894	130.1
[M+NH4]+	164.106993	138.3
[M+K]+	185.036328	131.1
[M+H-H2O]+	129.070430	112.7
[M+HCOO]-	191.071371	146.4
[M+CH3COO]-	205.087021	178.4
[M+Na-2H]-	167.047836	130.4
[M]+	146.07262142	130.5
[M]-	146.07371858	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe