CID 58227818

3-(3-methylphenyl)cyclobutan-1-one

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

CC1=CC(=CC=C1)C2CC(=O)C2

InChI

InChI=1S/C11H12O/c1-8-3-2-4-9(5-8)10-6-11(12)7-10/h2-5,10H,6-7H2,1H3

InChIKey

VKBCFLSMFNGVBS-UHFFFAOYSA-N

Compound name

3-(3-methylphenyl)cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 160.08882 Da
Monoisotopic Mass: 1.8
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]+	161.09610	130.7
[M+Na]+	183.07804	140.1
[M+NH4]+	178.12264	136.4
[M+K]+	199.05198	135.0
[M-H]-	159.08154	132.2
[M+Na-2H]-	181.06349	136.7
[M]+	160.08827	131.3
[M]-	160.08937	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe