CID 10108

Beta-isophorone

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC1=CC(CC(=O)C1)(C)C

InChI

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

InChIKey

LKOKKQDYMZUSCG-UHFFFAOYSA-N

Compound name

3,5,5-trimethylcyclohex-3-en-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 367
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	129.0
[M+Na]+	161.09368	141.7
[M+NH4]+	156.13828	139.9
[M+K]+	177.06762	133.2
[M-H]-	137.09718	131.6
[M+Na-2H]-	159.07913	136.7
[M]+	138.10391	131.7
[M]-	138.10501	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe