CID 13400

2-acetylcyclohexanone

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC(=O)C1CCCCC1=O

InChI

InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3

InChIKey

OEKATORRSPXJHE-UHFFFAOYSA-N

Compound name

2-acetylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2851
Patents: 140.08372 Da
Monoisotopic Mass: 0.9
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]+	141.090996	127.9
[M+Na]+	163.072938	133.8
[M-H]-	139.076444	131.1
[M+NH4]+	158.117543	149.3
[M+K]+	179.046878	133.2
[M+H-H2O]+	123.080980	122.9
[M+HCOO]-	185.081921	148.3
[M+CH3COO]-	199.097571	173.6
[M+Na-2H]-	161.058386	131.8
[M]+	140.08317142	124.3
[M]-	140.08426858	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe