CID 3040652

52776-14-4

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

CC1=CC=C(C=C1)C2CCCCC2=O

InChI

InChI=1S/C13H16O/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14/h6-9,12H,2-5H2,1H3

InChIKey

FDTZSXIAYAGOMF-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 188.12012 Da
Monoisotopic Mass: 3.0
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]+	189.12740	141.0
[M+Na]+	211.10934	147.1
[M-H]-	187.11284	147.3
[M+NH4]+	206.15394	160.6
[M+K]+	227.08328	144.1
[M+H-H2O]+	171.11738	134.4
[M+HCOO]-	233.11832	161.9
[M+CH3COO]-	247.13397	183.5
[M+Na-2H]-	209.09479	145.3
[M]+	188.11957	136.9
[M]-	188.12067	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe