CID 3019338

83803-75-2

Structural Information

Molecular Formula

C₁₃H₂₁ClO

SMILES

C1CCC(CC1)C(=O)C2(CCCCC2)Cl

InChI

InChI=1S/C13H21ClO/c14-13(9-5-2-6-10-13)12(15)11-7-3-1-4-8-11/h11H,1-10H2

InChIKey

XUQRWKLGCUYTBQ-UHFFFAOYSA-N

Compound name

(1-chlorocyclohexyl)-cyclohexylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.1281 Da
Monoisotopic Mass: 4.3
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]+	229.13538	154.9
[M+Na]+	251.11732	157.4
[M-H]-	227.12082	159.4
[M+NH4]+	246.16192	174.7
[M+K]+	267.09126	153.7
[M+H-H2O]+	211.12536	149.1
[M+HCOO]-	273.12630	165.7
[M+CH3COO]-	287.14195	186.6
[M+Na-2H]-	249.10277	156.5
[M]+	228.12755	147.3
[M]-	228.12865	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe