CID 15698158

4-ethylcycloheptan-1-one

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CCC1CCCC(=O)CC1

InChI

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

InChIKey

KURXRTNJIITRCV-UHFFFAOYSA-N

Compound name

4-ethylcycloheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 140.12012 Da
Monoisotopic Mass: 2.3
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	128.1
[M+Na]+	163.10934	137.2
[M+NH4]+	158.15394	136.4
[M+K]+	179.08328	132.6
[M-H]-	139.11284	129.9
[M+Na-2H]-	161.09479	133.4
[M]+	140.11957	129.8
[M]-	140.12067	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe