CID 13612

1-acetyl-1-cyclohexene

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC(=O)C1=CCCCC1

InChI

InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3

InChIKey

LTYLUDGDHUEBGX-UHFFFAOYSA-N

Compound name

1-(cyclohexen-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 686
Patents: 124.08881 Da
Monoisotopic Mass: 1.9
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]+	125.096086	125.0
[M+Na]+	147.078028	130.8
[M-H]-	123.081534	128.2
[M+NH4]+	142.122633	147.1
[M+K]+	163.051968	130.1
[M+H-H2O]+	107.086070	119.9
[M+HCOO]-	169.087011	146.5
[M+CH3COO]-	183.102661	171.0
[M+Na-2H]-	145.063476	130.7
[M]+	124.08826142	121.8
[M]-	124.08935858	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe