CID 81223

2-chlorophenyl cyclopentyl ketone

Structural Information

Molecular Formula

C₁₂H₁₃ClO

SMILES

C1CCC(C1)C(=O)C2=CC=CC=C2Cl

InChI

InChI=1S/C12H13ClO/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2

InChIKey

QIJMMRNZBJHXRI-UHFFFAOYSA-N

Compound name

(2-chlorophenyl)-cyclopentylmethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 128
Patents: 208.06549 Da
Monoisotopic Mass: 3.6
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]+	209.072766	146.1
[M+Na]+	231.054708	153.2
[M-H]-	207.058214	152.3
[M+NH4]+	226.099313	167.3
[M+K]+	247.028648	148.8
[M+H-H2O]+	191.062750	140.5
[M+HCOO]-	253.063691	163.8
[M+CH3COO]-	267.079341	183.6
[M+Na-2H]-	229.040156	148.2
[M]+	208.06494142	144.9
[M]-	208.06603858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe