CID 79036

Isopiperitenone

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

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

InChI

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3

InChIKey

SEZLYIWMVRUIKT-UHFFFAOYSA-N

Compound name

3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 8
References: 674
Patents: 150.10446 Da
Monoisotopic Mass: 2.3
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]+	151.11174	130.7
[M+Na]+	173.09368	137.9
[M-H]-	149.09718	134.4
[M+NH4]+	168.13828	152.3
[M+K]+	189.06762	136.1
[M+H-H2O]+	133.10172	125.9
[M+HCOO]-	195.10266	151.7
[M+CH3COO]-	209.11831	178.4
[M+Na-2H]-	171.07913	134.0
[M]+	150.10391	128.3
[M]-	150.10501	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe