CID 79216

3-ethoxy-2-cyclohexen-1-one

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCOC1=CC(=O)CCC1

InChI

InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3

InChIKey

JWCFJPLIRVYENQ-UHFFFAOYSA-N

Compound name

3-ethoxycyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 747
Patents: 140.08372 Da
Monoisotopic Mass: 1.0
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	127.2
[M+Na]+	163.072938	134.2
[M-H]-	139.076444	130.7
[M+NH4]+	158.117543	149.0
[M+K]+	179.046878	133.5
[M+H-H2O]+	123.080980	122.0
[M+HCOO]-	185.081921	149.9
[M+CH3COO]-	199.097571	173.3
[M+Na-2H]-	161.058386	133.4
[M]+	140.08317142	126.5
[M]-	140.08426858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe