CID 13031

768-50-3

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC(=O)CC1=CCCCC1

InChI

InChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3

InChIKey

RDOUKLWMBUMPIX-UHFFFAOYSA-N

Compound name

1-(cyclohexen-1-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 40
Patents: 138.10446 Da
Monoisotopic Mass: 1.6
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]+	139.11174	130.5
[M+Na]+	161.09368	141.9
[M+NH4]+	156.13828	139.7
[M+K]+	177.06762	135.4
[M-H]-	137.09718	132.7
[M+Na-2H]-	159.07913	136.6
[M]+	138.10391	132.6
[M]-	138.10501	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe