CID 79506

4-ethylcyclohexanone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCC1CCC(=O)CC1

InChI

InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3

InChIKey

OKSDJGWHKXFVME-UHFFFAOYSA-N

Compound name

4-ethylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 3205
Patents: 126.10446 Da
Monoisotopic Mass: 1.9
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]+	127.11174	127.0
[M+Na]+	149.09368	138.5
[M+NH4]+	144.13828	136.5
[M+K]+	165.06762	131.8
[M-H]-	125.09718	129.4
[M+Na-2H]-	147.07913	132.6
[M]+	126.10391	129.2
[M]-	126.10501	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe