CID 3782139

Celery ketone

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CCCC1CC(=CC(=O)C1)C

InChI

InChI=1S/C10H16O/c1-3-4-9-5-8(2)6-10(11)7-9/h6,9H,3-5,7H2,1-2H3

InChIKey

URQMEZRQHLCJKR-UHFFFAOYSA-N

Compound name

3-methyl-5-propylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 3167
Patents: 152.12012 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]+	153.12740	132.4
[M+Na]+	175.10934	139.5
[M-H]-	151.11284	135.9
[M+NH4]+	170.15394	154.1
[M+K]+	191.08328	137.9
[M+H-H2O]+	135.11738	127.3
[M+HCOO]-	197.11832	154.2
[M+CH3COO]-	211.13397	178.5
[M+Na-2H]-	173.09479	136.9
[M]+	152.11957	131.4
[M]-	152.12067	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe