CID 272736

2-methyl-cyclooctanone

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CC1CCCCCCC1=O

InChI

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

InChIKey

MJFJFHJQZCMMKL-UHFFFAOYSA-N

Compound name

2-methylcyclooctan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 118
Patents: 140.12012 Da
Monoisotopic Mass: 2.6
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	142.3
[M+Na]+	163.10934	146.6
[M-H]-	139.11284	144.0
[M+NH4]+	158.15394	152.1
[M+K]+	179.08328	147.3
[M+H-H2O]+	123.11738	139.2
[M+HCOO]-	185.11832	151.5
[M+CH3COO]-	199.13397	218.5
[M+Na-2H]-	161.09479	142.7
[M]+	140.11957	140.4
[M]-	140.12067	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe