CID 21572678

Pulegenone

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC1CC=C(C1=O)C(C)C

InChI

InChI=1S/C9H14O/c1-6(2)8-5-4-7(3)9(8)10/h5-7H,4H2,1-3H3

InChIKey

JSIJNCSVIGPGDV-UHFFFAOYSA-N

Compound name

5-methyl-2-propan-2-ylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 138.10446 Da
Monoisotopic Mass: 2.2
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]+	139.111736	128.9
[M+Na]+	161.093678	137.1
[M-H]-	137.097184	132.9
[M+NH4]+	156.138283	152.9
[M+K]+	177.067618	136.1
[M+H-H2O]+	121.101720	124.5
[M+HCOO]-	183.102661	152.1
[M+CH3COO]-	197.118311	176.1
[M+Na-2H]-	159.079126	131.4
[M]+	138.10391142	128.9
[M]-	138.10500858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe