CID 14291

3,5-dimethyl-2-cyclohexen-1-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC1CC(=CC(=O)C1)C

InChI

InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3

InChIKey

NOQKKFBBAODEHN-UHFFFAOYSA-N

Compound name

3,5-dimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 187
Patents: 124.08881 Da
Monoisotopic Mass: 1.2
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]+	125.09609	124.5
[M+Na]+	147.07803	137.3
[M+NH4]+	142.12263	134.1
[M+K]+	163.05197	130.7
[M-H]-	123.08153	127.1
[M+Na-2H]-	145.06348	130.9
[M]+	124.08826	127.0
[M]-	124.08936	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe