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: 22
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]+	141.127396	125.1
[M+Na]+	163.109338	128.5
[M-H]-	139.112844	129.0
[M+NH4]+	158.153943	145.2
[M+K]+	179.083278	131.6
[M+H-H2O]+	123.117380	120.8
[M+HCOO]-	185.118321	144.9
[M+CH3COO]-	199.133971	177.0
[M+Na-2H]-	161.094786	129.6
[M]+	140.11957142	118.8
[M]-	140.12066858	118.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe