CID 13398

3,3,5-trimethylcyclohexanone

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CC1CC(=O)CC(C1)(C)C

InChI

InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3

InChIKey

POSWICCRDBKBMH-UHFFFAOYSA-N

Compound name

3,3,5-trimethylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 7
References: 7456
Patents: 140.12012 Da
Monoisotopic Mass: 2.2
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	142.7
[M+NH4]+	158.15394	141.7
[M+K]+	179.08328	134.4
[M-H]-	139.11284	133.3
[M+Na-2H]-	161.09479	137.7
[M]+	140.11957	133.4
[M]-	140.12067	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe