CID 70490

Cyclohexanone, 2-(1-methylethyl)-

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CC(C)C1CCCCC1=O

InChI

InChI=1S/C9H16O/c1-7(2)8-5-3-4-6-9(8)10/h7-8H,3-6H2,1-2H3

InChIKey

SDJUYPUXVFDUFF-UHFFFAOYSA-N

Compound name

2-propan-2-ylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 378
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	130.9
[M+Na]+	163.10934	136.1
[M-H]-	139.11284	133.9
[M+NH4]+	158.15394	152.5
[M+K]+	179.08328	135.4
[M+H-H2O]+	123.11738	125.8
[M+HCOO]-	185.11832	150.5
[M+CH3COO]-	199.13397	175.6
[M+Na-2H]-	161.09479	134.3
[M]+	140.11957	127.0
[M]-	140.12067	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe