CID 94095

3-isopropoxycyclohex-2-en-1-one

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC(C)OC1=CC(=O)CCC1

InChI

InChI=1S/C9H14O2/c1-7(2)11-9-5-3-4-8(10)6-9/h6-7H,3-5H2,1-2H3

InChIKey

IISFUJKHMFGYOU-UHFFFAOYSA-N

Compound name

3-propan-2-yloxycyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 154.09938 Da
Monoisotopic Mass: 1.4
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]+	155.106656	132.0
[M+Na]+	177.088598	138.3
[M-H]-	153.092104	135.4
[M+NH4]+	172.133203	153.2
[M+K]+	193.062538	137.9
[M+H-H2O]+	137.096640	126.7
[M+HCOO]-	199.097581	153.4
[M+CH3COO]-	213.113231	177.2
[M+Na-2H]-	175.074046	136.5
[M]+	154.09883142	131.1
[M]-	154.09992858	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe