CID 85454

3-butoxycyclohex-2-en-1-one

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCCOC1=CC(=O)CCC1

InChI

InChI=1S/C10H16O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h8H,2-7H2,1H3

InChIKey

HQFGJBVERCJECK-UHFFFAOYSA-N

Compound name

3-butoxycyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 168.11504 Da
Monoisotopic Mass: 1.8
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]+	169.12232	136.5
[M+Na]+	191.10426	142.7
[M-H]-	167.10776	139.6
[M+NH4]+	186.14886	157.1
[M+K]+	207.07820	141.5
[M+H-H2O]+	151.11230	130.9
[M+HCOO]-	213.11324	158.6
[M+CH3COO]-	227.12889	179.4
[M+Na-2H]-	189.08971	141.6
[M]+	168.11449	136.6
[M]-	168.11559	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe