CID 7199

2-propylcyclohexanone

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CCCC1CCCCC1=O

InChI

InChI=1S/C9H16O/c1-2-5-8-6-3-4-7-9(8)10/h8H,2-7H2,1H3

InChIKey

OCJLPZCBZSCVCO-UHFFFAOYSA-N

Compound name

2-propylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 659
Patents: 140.12012 Da
Monoisotopic Mass: 2.4
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]+	141.127396	130.8
[M+Na]+	163.109338	136.3
[M-H]-	139.112844	133.7
[M+NH4]+	158.153943	152.5
[M+K]+	179.083278	135.1
[M+H-H2O]+	123.117380	125.6
[M+HCOO]-	185.118321	151.4
[M+CH3COO]-	199.133971	174.7
[M+Na-2H]-	161.094786	135.4
[M]+	140.11957142	127.5
[M]-	140.12066858	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe