CID 228337

2-tert-pentylcyclohexanone

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

CCC(C)(C)C1CCCCC1=O

InChI

InChI=1S/C11H20O/c1-4-11(2,3)9-7-5-6-8-10(9)12/h9H,4-8H2,1-3H3

InChIKey

HDPFRPKEWXMMQO-UHFFFAOYSA-N

Compound name

2-(2-methylbutan-2-yl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 168.15141 Da
Monoisotopic Mass: 3.2
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]+	169.158686	139.3
[M+Na]+	191.140628	144.5
[M-H]-	167.144134	142.2
[M+NH4]+	186.185233	160.0
[M+K]+	207.114568	143.2
[M+H-H2O]+	151.148670	134.5
[M+HCOO]-	213.149611	157.8
[M+CH3COO]-	227.165261	181.1
[M+Na-2H]-	189.126076	143.6
[M]+	168.15086142	136.4
[M]-	168.15195858	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe