CID 15146219

53002-97-4

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CC(C)CC1CCC(=O)C1

InChI

InChI=1S/C9H16O/c1-7(2)5-8-3-4-9(10)6-8/h7-8H,3-6H2,1-2H3

InChIKey

HVLJAVCVDGMFKX-UHFFFAOYSA-N

Compound name

3-(2-methylpropyl)cyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 140.12012 Da
Monoisotopic Mass: 2.2
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	132.4
[M+Na]+	163.109338	138.6
[M-H]-	139.112844	135.6
[M+NH4]+	158.153943	155.8
[M+K]+	179.083278	137.7
[M+H-H2O]+	123.117380	127.5
[M+HCOO]-	185.118321	154.1
[M+CH3COO]-	199.133971	175.3
[M+Na-2H]-	161.094786	134.4
[M]+	140.11957142	130.5
[M]-	140.12066858	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe