CID 442495

Pulegone

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

C[C@@H]1CCC(=C(C)C)C(=O)C1

InChI

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1

InChIKey

NZGWDASTMWDZIW-MRVPVSSYSA-N

Compound name

(5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 293
References: 10613
Patents: 152.12012 Da
Monoisotopic Mass: 2.8
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]+	153.12740	133.0
[M+Na]+	175.10934	139.2
[M-H]-	151.11284	136.3
[M+NH4]+	170.15394	154.5
[M+K]+	191.08328	137.7
[M+H-H2O]+	135.11738	128.2
[M+HCOO]-	197.11832	152.5
[M+CH3COO]-	211.13397	178.2
[M+Na-2H]-	173.09479	135.3
[M]+	152.11957	129.1
[M]-	152.12067	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe