CID 89991

23074-59-1

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(C)COC1=CC(=O)CCC1

InChI

InChI=1S/C10H16O2/c1-8(2)7-12-10-5-3-4-9(11)6-10/h6,8H,3-5,7H2,1-2H3

InChIKey

FKJAZODXPHIGOL-UHFFFAOYSA-N

Compound name

3-(2-methylpropoxy)cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 168.11504 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]+	169.12232	136.8
[M+Na]+	191.10426	142.6
[M-H]-	167.10776	139.9
[M+NH4]+	186.14886	157.3
[M+K]+	207.07820	141.9
[M+H-H2O]+	151.11230	131.2
[M+HCOO]-	213.11324	157.8
[M+CH3COO]-	227.12889	180.2
[M+Na-2H]-	189.08971	140.6
[M]+	168.11449	136.1
[M]-	168.11559	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe