CID 12648913

2,2-dimethylcycloheptanone

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CC1(CCCCCC1=O)C

InChI

InChI=1S/C9H16O/c1-9(2)7-5-3-4-6-8(9)10/h3-7H2,1-2H3

InChIKey

UJALODPLYNRSNS-UHFFFAOYSA-N

Compound name

2,2-dimethylcycloheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 140.12012 Da
Monoisotopic Mass: 2.4
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	126.4
[M+Na]+	163.10934	135.7
[M+NH4]+	158.15394	136.1
[M+K]+	179.08328	129.7
[M-H]-	139.11284	128.3
[M+Na-2H]-	161.09479	133.4
[M]+	140.11957	128.4
[M]-	140.12067	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe