CID 12222032

2-iso-butylcyclopentanone

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CC(C)CC1CCCC1=O

InChI

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

InChIKey

WDCXIPDRLFVWBC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 140.12012 Da
Monoisotopic Mass: 2.1
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]+	141.12740	132.4
[M+Na]+	163.10934	138.6
[M-H]-	139.11284	135.6
[M+NH4]+	158.15394	155.8
[M+K]+	179.08328	137.7
[M+H-H2O]+	123.11738	127.5
[M+HCOO]-	185.11832	154.1
[M+CH3COO]-	199.13397	175.3
[M+Na-2H]-	161.09479	134.4
[M]+	140.11957	130.5
[M]-	140.12067	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe