CID 8403

Dicyclohexyl ketone

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

C1CCC(CC1)C(=O)C2CCCCC2

InChI

InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2

InChIKey

TWXWPPKDQOWNSX-UHFFFAOYSA-N

Compound name

dicyclohexylmethanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2971
Patents: 194.16707 Da
Monoisotopic Mass: 4.1
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]+	195.17435	147.9
[M+Na]+	217.15629	148.6
[M-H]-	193.15979	152.2
[M+NH4]+	212.20089	166.1
[M+K]+	233.13023	146.6
[M+H-H2O]+	177.16433	140.8
[M+HCOO]-	239.16527	163.2
[M+CH3COO]-	253.18092	183.3
[M+Na-2H]-	215.14174	149.0
[M]+	194.16652	137.9
[M]-	194.16762	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe