CID 79414

Cyclobutyl phenyl ketone

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

C1CC(C1)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C11H12O/c12-11(10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

InChIKey

MVEBDOSCXOQNAR-UHFFFAOYSA-N

Compound name

cyclobutyl(phenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 267
Patents: 160.08882 Da
Monoisotopic Mass: 2.6
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]+	161.096096	129.9
[M+Na]+	183.078038	135.1
[M-H]-	159.081544	136.2
[M+NH4]+	178.122643	143.9
[M+K]+	199.051978	136.2
[M+H-H2O]+	143.086080	118.8
[M+HCOO]-	205.087021	151.6
[M+CH3COO]-	219.102671	181.1
[M+Na-2H]-	181.063486	135.8
[M]+	160.08827142	136.4
[M]-	160.08936858	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe